Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T65864 | Target Info | |||
| Target Name | Stress-activated protein kinase 2a (p38 alpha) | ||||
| Synonyms | SAPK2A; P38 mitogen activatedprotein kinase; P38 Mitogen-activatedprotein kinase alpha; Mitogen-activated protein kinase p38 alpha; Mitogen-activated protein kinase 14; MXI2; MAX-interacting protein 2; MAPK 14; MAP kinase p38alpha; MAP kinase p38 alpha; MAP kinase MXI2; MAP kinase 14; Cytokine suppressive anti-inflammatory drug-binding protein; Cytokine suppressive anti-inflammatory drug binding protein; CSPB1; CSBP2; CSBP1; CSBP; CSAID-binding protein; CSAID binding protein; CRK1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MAPK14 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Dasatinib | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with Dasatinib | PDB:3LFA | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKCQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDCELK 165 ILDATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR220 TLFPGTDHID 230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF270 ANVFIGANPL 280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA320 DPYDQSFESR 330 DLLIDEWKSL340 TYDEVISFVP350 PPL
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| Ligand Name: Sorafenib | Ligand Info | |||||
| Structure Description | Human P38 MAP kinase in complex with Sorafenib | PDB:3GCS | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [2] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGYGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIV 117 KSQKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDSELKIL 167 DFGTRWYRAP191 EIMLNWMHYN201 QTVDIWSVGC211 IMAELLTGRT221 LFPGTDHIDQ 231 LKLILRLVGT241 PGAELLKKIS251 SESARNYIQS261 LTQMPKMNFA271 NVFIGANPLA 281 VDLLEKMLVL291 DSDKRITAAQ301 ALAHAYFAQY311 HDPDDEPVAD321 PYDQSLESRD 331 LLIDEWKSLT341 YDEVISFVPP351 P
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VAL30
4.006
VAL38
3.625
ALA51
3.414
LYS53
4.202
ARG70
3.641
GLU71
2.561
LEU74
3.685
LEU75
3.880
MET78
3.955
VAL83
3.505
ILE84
3.318
LEU104
4.199
THR106
3.613
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Imatinib | Ligand Info | |||||
| Structure Description | P38 in complex with Imatinib | PDB:3HEC | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [3] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSVC39 AAFDTKTGLR49 VAVKKLSRPF59 QSIIHAKRTY 69 RELRLLKHMK79 HENVIGLLDV89 FTPARSLEEF99 NDVYLVTHLM109 GADLNNIVKC 119 QKLTDDHVQF129 LIYQILRGLK139 YIHSADIIHR149 DLKPSNLAVN159 EDCELKILDF 169 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM213 AELLTGRTLF223 PGTDHIDQLK 233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT263 QMPKMNFANV273 FIGANPLAVD 283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD313 PDDEPVADPY323 DQSFESRDLL 333 IDEWKSLTYD343 EVISFVPPP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .STI or .STI2 or .STI3 or :3STI;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL30
3.623
VAL38
4.317
ALA51
3.677
VAL52
4.320
LYS53
3.690
GLU71
2.828
LEU74
3.858
LEU75
3.546
ILE84
3.555
LEU104
3.768
VAL105
4.702
THR106
3.039
|
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| Ligand Name: PH-797804 | Ligand Info | |||||
| Structure Description | Crystal Structure of Human p38alpha complexed with PH-797804 | PDB:3HLL | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [4] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I45 or .I452 or .I453 or :3I45;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:154 or .A:157 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL30
3.559
VAL38
3.795
ALA51
3.191
VAL52
3.729
LYS53
3.530
LEU75
3.773
ILE84
3.627
GLY85
4.413
LEU86
3.414
LEU104
3.266
VAL105
3.569
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| Ligand Name: VX-745 | Ligand Info | |||||
| Structure Description | Crystal Structure of Human p38alpha complexed with a pyrimidopyridazinone compound | PDB:3HP5 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [5] |
| PDB Sequence |
PTFYRQELNK
15 TIWEVPERYQ25 NLSPVGSVCA40 AFDTKTGLRV50 AVKKLSRPFQ60 SIIHAKRTYR 70 ELRLLKHMKH80 ENVIGLLDVF90 TPARSLEEFN100 DVYLVTHLMG110 ADLNNIVKCQ 120 KLTDDHVQFL130 IYQILRGLKY140 IHSADIIHRD150 LKPSNLAVNE160 DCELKILDFG 170 VATRWYRAPE192 IMLNWMHYNQ202 TVDIWSVGCI212 MAELLTGRTL222 FPGTDHIDQL 232 KLILRLVGTP242 GAELLKKISS252 ESARNYIQSL262 TQMPKMNFAN272 VFIGANPLAV 282 DLLEKMLVLD292 SDKRITAAQA302 LAHAYFAQYH312 DPDDEPVADP322 YDQSFESRDL 332 LIDEWKSLTY342 DEVISFVPPP352
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .52P or .52P2 or .52P3 or :352P;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:154 or .A:156 or .A:157 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL30
3.942
VAL38
3.632
ALA51
3.284
VAL52
3.611
LYS53
3.503
GLU71
4.775
LEU75
3.975
ILE84
3.973
GLY85
4.409
LEU86
3.519
LEU104
3.256
VAL105
3.377
THR106
3.464
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: CP-547632 | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with CP-547632 | PDB:3L8S | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [6] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG36 SVCAAFDTKT46 GLRVAVKKLS56 RPFQSIIHAK 66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT106 HLMGADLNNI 116 VKSQKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDSELKI 166 LDFVATRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG219 RTLFPGTDHI 229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLTQMPKMN269 FANVFIGANP 279 LAVDLLEKML289 VLDSDKRITA299 AQALAHAYFA309 QYHDPDDEPV319 ADPYDQSLES 329 RDLLIDEWKS339 LTYDEVISFV349 PPPL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BFF or .BFF2 or .BFF3 or :3BFF;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL30
3.285
VAL38
3.599
ALA51
3.254
VAL52
3.837
LYS53
3.295
LEU75
3.658
ILE84
3.105
GLY85
4.885
LEU86
3.308
LEU104
3.570
VAL105
4.036
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| Ligand Name: PF-03715455 | Ligand Info | |||||
| Structure Description | triazolopyridine inhibitors of p38 kinase. | PDB:2YIS | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [7] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNTDD 125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDCELK165 ILDFYVATRW 187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD227 HIDQLKLILR 237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA277 NPLAVDLLEK 287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSF327 ESRDLLIDEW 337 KSLTYDEVIS347 FVPPPL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YIS or .YIS2 or .YIS3 or :3YIS;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:146 or .A:148 or .A:154 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL30
3.837
VAL38
3.862
ALA51
3.458
VAL52
4.172
LYS53
3.503
ARG67
3.153
ARG70
4.310
GLU71
2.797
LEU74
3.605
LEU75
3.662
MET78
3.582
VAL83
4.238
ILE84
3.375
LEU104
3.425
VAL105
4.585
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| Ligand Name: TAK-715 | Ligand Info | |||||
| Structure Description | X-ray structure of p38alpha bound to TAK-715 | PDB:3ZSG | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [8] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T75 or .T752 or .T753 or :3T75;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:169 or .A:170 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: BMS-582949 | Ligand Info | |||||
| Structure Description | P38 Alpha Map Kinase complexed with pyrrolotriazine inhibitor 7K | PDB:3MVL | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [9] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLARH174 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP 224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF 274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD 324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPPL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .38P or .38P2 or .38P3 or :338P;style chemicals stick;color identity;select .A:33 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY33
3.946
VAL38
3.499
ALA51
3.511
VAL52
4.086
LYS53
3.400
GLU71
2.807
LEU74
4.229
LEU75
3.614
ILE84
3.598
LEU104
3.601
VAL105
4.750
THR106
3.640
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| Ligand Name: Naringenin | Ligand Info | |||||
| Structure Description | Human p38 MAP kinase in complex with NP-F2 and RL87 | PDB:4EH3 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [10] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKCQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDCELK 165 ILDFGLAVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPPLD
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAR or .NAR2 or .NAR3 or :3NAR;style chemicals stick;color identity;select .A:38 or .A:51 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:154 or .A:157 or .A:167 or .A:168 or .A:169 or .A:170 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL38
4.568
ALA51
4.130
LYS53
3.453
GLU71
4.231
LEU75
3.929
ILE84
3.430
LEU104
3.579
THR106
3.294
HIS107
3.421
LEU108
3.275
MET109
2.531
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| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of P38 kinase in complex with a biphenyl amide inhibitor | PDB:3D83 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [11] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDELK 165 ILDFGLARHT175 DDEMTGYVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE 215 LLTGRTLFPG225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM 265 PKMNFANVFI275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD 315 DEPVADPYDQ325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSO or .CSO2 or .CSO3 or :3CSO;style chemicals stick;color identity;select .A:114 or .A:115 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:126 or .A:129 or .A:130 or .A:133 or .A:158 or .A:159 or .A:160 or .A:161 or .A:163 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE | Ligand Info | |||||
| Structure Description | Human P38 MAP Kinase in Complex with Inhibitor 1a | PDB:1ZYJ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNNIVK 118 CQKLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 FGLTRWYRAP191 EIMLNWMHYN201 QTVDIWSVGC211 IMAELLTGRT221 LFPGTDHIDQ 231 LKLILRLVGT241 PGAELLKKIS251 SESARNYIQS261 LTQMPKMNFA271 NVFIGANPLA 281 VDLLEKMLVL291 DSDKRITAAQ301 ALAHAYFAQY311 HDPDDEPVAD321 PYDQSFESRD 331 LLIDEWKSLT341 YDEVISFVPP351 P
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BI5 or .BI52 or .BI53 or :3BI5;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL30
4.833
VAL38
3.899
ALA51
3.485
VAL52
4.658
LYS53
3.526
GLU71
4.698
LEU75
3.921
ILE84
4.628
LEU86
4.987
LEU104
3.554
VAL105
4.225
|
|||||
| Ligand Name: 2-Chlorophenol | Ligand Info | |||||
| Structure Description | fragment based p38 inhibitors | PDB:1WBO | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | No | [13] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 D |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2CH or .2CH2 or .2CH3 or :32CH;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Small molecule 34 | Ligand Info | |||||
| Structure Description | p38 Kinase crystal structure in complex with small molecule inhibitor | PDB:1W84 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [14] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 DQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L12 or .L122 or .L123 or :3L12;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(Benzyloxy)Pyridin-2-Amine | Ligand Info | |||||
| Structure Description | p38 Kinase crystal structure in complex with small molecule inhibitor | PDB:1W7H | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | No | [13] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 DQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3IP or .3IP2 or .3IP3 or :33IP;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Doramapimod | Ligand Info | |||||
| Structure Description | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9j | PDB:5N66 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [15] |
| PDB Sequence |
PTFYRQELNK
15 TIWEVPERYQ25 NLSPVGSGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNNIVK 118 CQKLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 FVATRWYRAP191 EIMLNWMHYN201 QTVDIWSVGC211 IMAELLTGRT221 LFPGTDHIDQ 231 LKLILRLVGT241 PGAELLKKIS251 SESARNYIQS261 LTQMPKMNFA271 NVFIGANPLA 281 VDLLEKMLVL291 DSDKRITAAQ301 ALAHAYFAQY311 HDPDDEPVAD321 PYDQSFESRD 331 LLIDEWKSLT341 YDEVISFVPP351 PL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B96 or .B962 or .B963 or :3B96;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:141 or .A:148 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL30
4.733
VAL38
3.774
ALA51
3.811
LYS53
3.595
ARG67
3.469
ARG70
4.392
GLU71
3.265
LEU74
3.549
LEU75
3.781
MET78
3.616
VAL83
3.905
ILE84
3.792
LEU104
3.681
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE | Ligand Info | |||||
| Structure Description | Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | PDB:1WBW | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [14] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 DQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LI4 or .LI42 or .LI43 or :3LI4;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Crystal structure of double-phosphorylated p38alpha with ATF2(83-102) | PDB:6ZQS | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [16] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMGVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE 215 LLTGRTLFPG225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM 265 PKMNFANVFI275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD 315 DEPVADPYDQ325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPPL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:66 or .A:67 or .A:70 or .A:149 or .A:173 or .A:178 or .A:179 or .A:181 or .A:183 or .A:198 or .A:200; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Phosphonotyrosine | Ligand Info | |||||
| Structure Description | Crystal structure of double-phosphorylated p38alpha with ATF2(83-102) | PDB:6ZQS | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [16] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMGVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE 215 LLTGRTLFPG225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM 265 PKMNFANVFI275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD 315 DEPVADPYDQ325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPPL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:67 or .A:181 or .A:183 or .A:184 or .A:186 or .A:189 or .A:197 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Talmapimod | Ligand Info | |||||
| Structure Description | X-ray structure of p38alpha bound to SCIO-469 | PDB:3ZSH | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [8] |
| PDB Sequence |
ERPTFYRQEL
13 IWEVPERYQN26 LSPVGSGAYG36 SVCAAFDTKT46 GLRVAVKKLS56 RPFQSIIHAK 66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT106 HLMGADLNNI 116 VKCQKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDCELKI 166 LDATRWYRAP191 EIMLNWMHYN201 QTVDIWSVGC211 IMAELLTGRT221 LFPGTDHIDQ 231 LKLILRLVGT241 PGAELLKKIS251 SESARNYIQS261 LTQMPKMNFA271 NVFIGANPLA 281 VDLLEKMLVL291 DSDKRITAAQ301 ALAHAYFAQY311 HDPDDEPVAD321 PYDQSFESRD 331 LLIDEWKSLT341 YDEVISFVPP351 P
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .469 or .4692 or .4693 or :3469;style chemicals stick;color identity;select .A:30 or .A:31 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:154 or .A:157 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL30
3.911
GLY31
4.213
TYR35
2.528
VAL38
4.069
ALA51
3.433
VAL52
4.622
LYS53
3.662
LEU75
3.983
ILE84
3.685
GLY85
4.927
LEU86
3.693
LEU104
3.086
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: AZD-6703 | Ligand Info | |||||
| Structure Description | P38ALPHA MAP KINASE BOUND TO CMPD 33 | PDB:4AA5 | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [17] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDELKILDF 169 GLARHTMTGY182 VATRWYRAPE192 IMLNWMHYNQ202 TVDIWSVGCI212 MAELLTGRTL 222 FPGTDHIDQL232 KLILRLVGTP242 GAELLKKISS252 ESARNYIQSL262 TQMPKMNFAN 272 VFIGANPLAV282 DLLEKMLVLD292 SDKRITAAQA302 LAHAYFAQYH312 DPDDEPVADP 322 YDQSFESRDL332 LIDEWKSLTY342 DEVISFVPPP352
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NQB or .NQB2 or .NQB3 or :3NQB;style chemicals stick;color identity;select .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:112 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
2.881
GLY31
4.194
SER32
2.931
GLY33
3.868
ALA34
4.730
VAL38
3.562
ALA51
3.314
VAL52
4.485
LYS53
3.590
GLU71
3.079
LEU74
3.743
|
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| Ligand Name: B-Octylglucoside | Ligand Info | |||||
| Structure Description | mitogen activated protein kinase p38alpha (D176A+F327L) activating mutant | PDB:2FST | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | Yes | [18] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNQKLT 123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE163 LKILDATRWY 188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT218 GRTLFPGTDH228 IDQLKLILRL 238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM268 NFANVFIGAN278 PLAVDLLEKM 288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP318 VADPYDQSLE328 SRDLLIDEWK 338 SLTYDEVISF348 VPPP
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BOG or .BOG2 or .BOG3 or :3BOG;style chemicals stick;color identity;select .X:70 or .X:74 or .X:75 or .X:78 or .X:83 or .X:84 or .X:141 or .X:146 or .X:147 or .X:148 or .X:149 or .X:166 or .X:167 or .X:168 or .X:191 or .X:192 or .X:195 or .X:197 or .X:198 or .X:199 or .X:200 or .X:201 or .X:229 or .X:233 or .X:236 or .X:242 or .X:246 or .X:249 or .X:255 or .X:258 or .X:259 or .X:262 or .X:291 or .X:292 or .X:293 or .X:294 or .X:296; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG70
4.293
LEU74
4.349
LEU75
3.823
MET78
3.513
VAL83
3.567
ILE84
3.412
ILE141
4.181
ILE146
3.748
ILE147
2.775
HIS148
2.735
ARG149
2.978
ILE166
4.282
LEU167
4.542
ASP168
3.376
PRO191
4.490
GLU192
3.654
LEU195
3.662
TRP197
3.596
MET198
3.808
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Triazolopyridine | Ligand Info | |||||
| Structure Description | Crystal structure of P38 with triazolopyridine | PDB:1ZZL | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [19] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 D |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TZY or .TZY2 or .TZY3 or :3TZY;style chemicals stick;color identity;select .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR35
3.248
VAL38
4.488
ALA51
3.525
VAL52
4.657
LYS53
3.000
GLU71
4.542
LEU75
3.966
ILE84
3.994
GLY85
4.539
LEU86
3.719
LEU104
3.240
|
|||||
| Ligand Name: RO-3201195 | Ligand Info | |||||
| Structure Description | P38 Kinase Crystal Structure in complex with RO3201195 | PDB:2GFS | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [20] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFHTDDE178 MTGYVATRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT 218 GRTLFPGTDH228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM 268 NFANVFIGAN278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP 318 VADPYDQSFE328 SRDLLIDEWK338 SLTYDEVISF348 VPPP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PQB or .PQB2 or .PQB3 or :3PQB;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:49 or .A:51 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.213
TYR35
3.098
VAL38
4.653
ARG49
3.583
ALA51
3.465
LYS53
3.664
GLU71
4.040
LEU75
3.204
ILE84
4.137
LEU86
4.801
LEU104
3.248
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: R-1487 | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with R1487 | PDB:3FLN | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [21] |
| PDB Sequence |
QERPTFYRQE
12 LNKTIWEVPE22 RYQNLSPVGS32 GAYGSVCAAF42 DTKTGLRVAV52 KKLSKPFQSI 62 IHAKRTYREL72 RLLKHMKHEN82 VIGLLDVFTP92 ARSLEEFNDV102 YLVTHLMGAD 112 LNNIVKTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDCELKI 166 LDFGLTDDEM179 TGYVATRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG 219 RTLFPGTDHI229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLTQMPKMN 269 FANVFIGANP279 LAVDLLEKML289 VLDSDKRITA299 AQALAHAYFA309 QYHDPDDEPV 319 ADPYDQSFES329 RDLLIDEWKS339 LTYDEVISFV349 PPP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3FN or .3FN2 or .3FN3 or :33FN;style chemicals stick;color identity;select .C:30 or .C:32 or .C:33 or .C:34 or .C:38 or .C:51 or .C:52 or .C:53 or .C:71 or .C:75 or .C:84 or .C:85 or .C:86 or .C:104 or .C:105 or .C:106 or .C:107 or .C:108 or .C:109 or .C:110 or .C:111 or .C:112 or .C:115 or .C:157 or .C:167 or .C:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.152
SER32
4.061
GLY33
3.334
ALA34
4.356
VAL38
3.500
ALA51
3.416
VAL52
4.022
LYS53
3.365
GLU71
4.733
LEU75
3.775
ILE84
3.927
GLY85
4.651
LEU86
3.394
|
|||||
| Ligand Name: Pamapimod | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with pamapimod | PDB:3FLW | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [22] |
| PDB Sequence |
ERPTFYRQEL
13 NTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGHTDD177 EMTGYVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL 217 TGRTLFPGTD227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK 267 MNFANVFIGA277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE 317 PVADPYDQSF327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FLW or .FLW2 or .FLW3 or :3FLW;style chemicals stick;color identity;select .A:30 or .A:32 or .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:154 or .A:157 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.405
SER32
3.897
GLY33
3.199
ALA34
4.330
VAL38
3.591
ALA51
3.416
VAL52
4.024
LYS53
3.368
GLU71
4.661
LEU75
3.740
ILE84
3.345
GLY85
4.627
LEU86
3.294
|
|||||
| Ligand Name: SB-218655 | Ligand Info | |||||
| Structure Description | THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB218655 | PDB:1BMK | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [23] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGHRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLA 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 D |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SB5 or .SB52 or .SB53 or :3SB5;style chemicals stick;color identity;select .A:30 or .A:31 or .A:32 or .A:35 or .A:36 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: SB-216995 | Ligand Info | |||||
| Structure Description | THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB216995 | PDB:1BL6 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [23] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 D |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SB6 or .SB62 or .SB63 or :3SB6;style chemicals stick;color identity;select .A:30 or .A:31 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: SB220025 | Ligand Info | |||||
| Structure Description | THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB220025 | PDB:1BL7 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [23] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 D |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SB4 or .SB42 or .SB43 or :3SB4;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:88 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:154 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL30
4.330
TYR35
3.770
VAL38
3.899
ALA51
3.328
VAL52
4.649
LYS53
2.886
GLU71
4.449
LEU75
3.984
ILE84
3.681
GLY85
4.984
LEU86
3.712
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| Ligand Name: alphabeta-methyleneADP | Ligand Info | |||||
| Structure Description | Structure of the MAPK p38alpha in complex with its activating MAP2K MKK6 | PDB:8A8M | ||||
| Method | Electron microscopy | Resolution | 4.00 Å | Mutation | Yes | [24] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLARH174 TDDEMVGYVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA 214 ELLTGRTLFP224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ 264 MPKMNFANVF274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP 314 DDEPVADPYD324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPPL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AP2 or .AP22 or .AP23 or :3AP2;style chemicals stick;color identity;select .A:35 or .A:36 or .A:38 or .A:51 or .A:53 or .A:67 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:112 or .A:152 or .A:154 or .A:155 or .A:157 or .A:167 or .A:168 or .A:170 or .A:171 or .A:182; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR35
2.993
GLY36
3.217
VAL38
3.372
ALA51
4.220
LYS53
2.849
ARG67
4.460
THR106
4.193
HIS107
3.794
LEU108
3.569
MET109
3.928
ALA111
4.691
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|||||
| Ligand Name: SC-102 | Ligand Info | |||||
| Structure Description | Human P38 alpha MAPK In Complex With a Novel and Selective Small Molecule Inhibitor | PDB:4F9Y | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [25] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLAVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP 224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF 274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD 324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPPL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GG5 or .GG52 or .GG53 or :3GG5;style chemicals stick;color identity;select .A:191 or .A:192 or .A:194 or .A:195 or .A:197 or .A:228 or .A:229 or .A:232 or .A:236 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:254 or .A:255 or .A:258 or .A:259 or .A:291 or .A:292 or .A:293 or .A:296; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PRO191
3.808
GLU192
3.670
MET194
3.176
LEU195
3.256
TRP197
3.296
HIS228
3.315
ILE229
3.181
LEU232
3.682
LEU236
3.926
PRO242
3.404
LEU246
3.734
LYS249
3.385
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: SB 239063 | Ligand Info | |||||
| Structure Description | Human P38 alpha Mitogen-Activated Kinase In Complex With SB239063 | PDB:4FA2 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [25] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP 224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF 274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD 324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPPL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SB0 or .SB02 or .SB03 or :3SB0;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:154 or .A:157 or .A:167 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL30
3.485
VAL38
3.738
ALA51
3.477
VAL52
4.487
LYS53
3.788
LEU75
4.259
ILE84
3.953
GLY85
4.767
LEU86
3.730
LEU104
3.229
VAL105
3.384
THR106
3.422
|
|||||
| Ligand Name: S,S-(2-Hydroxyethyl)Thiocysteine | Ligand Info | |||||
| Structure Description | Crystal structure of p38 alpha MAP kinase in complex with a novel isoform selective drug candidate | PDB:4R3C | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [26] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDEL 164 KILDFVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD 227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA 277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSF 327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CME or .CME2 or .CME3 or :3CME;style chemicals stick;color identity;select .A:116 or .A:120 or .A:126 or .A:129 or .A:130 or .A:133 or .A:158 or .A:159 or .A:160 or .A:161 or .A:163 or .A:164; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4-{3-Tert-Butyl-5-[(1,3-Thiazol-2-Ylcarbamoyl)amino]-1h-Pyrazol-1-Yl}phenyl)acetic Acid | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with RL166 | PDB:3LFF | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [27] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKSQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDSEL 164 KILDFGATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD 227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA 277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSL 327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPP
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z83 or .Z832 or .Z833 or :3Z83;style chemicals stick;color identity;select .A:38 or .A:51 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:106 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1r,5s)-3-(4-Chlorobenzoyl)-1,2,3,4,5,6-Hexahydro-8h-1,5-Methanopyrido[1,2-A][1,5]diazocin-8-One | Ligand Info | |||||
| Structure Description | Human p38 MAP kinase in complex with NP-F10 and RL87 | PDB:4EHV | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [10] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0SJ or .0SJ2 or .0SJ3 or :30SJ;style chemicals stick;color identity;select .A:35 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:84 or .A:147 or .A:148 or .A:149 or .A:150 or .A:167 or .A:168 or .A:169 or .A:189 or .A:193 or .A:194 or .A:195 or .A:196 or .A:197 or .A:198 or .A:200 or .A:204 or .A:252 or .A:254 or .A:255 or .A:258; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR35
3.498
ARG67
3.477
ARG70
3.102
GLU71
3.317
LEU74
3.425
LEU75
4.197
MET78
4.293
ILE84
4.413
ILE147
4.495
HIS148
3.323
ARG149
2.746
ASP150
4.091
LEU167
4.514
ASP168
3.186
|
|||||
| Ligand Name: N~4~-Cyclopropyl-2-Phenylquinazoline-4,7-Diamine | Ligand Info | |||||
| Structure Description | Human p38 MAP kinase in complex with NP-F10 and RL87 | PDB:4EHV | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [10] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IRG or .IRG2 or .IRG3 or :3IRG;style chemicals stick;color identity;select .A:191 or .A:192 or .A:194 or .A:195 or .A:196 or .A:197 or .A:199 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:259 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-{5-Chloro-4-[(2,4-Difluorobenzyl)oxy]-6-Oxopyrimidin-1(6h)-Yl}-N-(2-Hydroxyethyl)-4-Methylbenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human p38 alpha complexed with a pyrimidinone compound | PDB:3ROC | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [28] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .29A or .29A2 or .29A3 or :329A;style chemicals stick;color identity;select .A:30 or .A:38 or .A:40 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:154 or .A:157 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL30
3.283
VAL38
3.952
ALA40
4.943
ALA51
3.134
VAL52
3.530
LYS53
3.491
LEU75
3.665
ILE84
3.609
GLY85
4.416
LEU86
3.198
LEU104
3.131
VAL105
3.753
|
|||||
| Ligand Name: 4-[4-(4-Fluorophenyl)-1h-Pyrazol-3-Yl]pyridine | Ligand Info | |||||
| Structure Description | Crystal structure of human p38 alpha complexed with a pyrimidinone compound | PDB:3ROC | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [28] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .29B or .29B2 or .29B3 or :329B;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:197 or .A:232 or .A:236 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:259 or .A:291 or .A:292 or .A:293 or .A:296; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Fluoro-5-morpholin-4-YL-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-YL]benzamide | Ligand Info | |||||
| Structure Description | Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | PDB:1WBS | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [14] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 DQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LI2 or .LI22 or .LI23 or :3LI2;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:141 or .A:146 or .A:147 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
3.918
ALA51
3.265
VAL52
4.220
LYS53
3.612
GLU71
3.007
LEU74
3.627
LEU75
3.575
MET78
4.018
VAL83
3.641
ILE84
3.327
LEU104
3.441
VAL105
4.533
THR106
3.659
|
|||||
| Ligand Name: 3-[(3-Benzamido-4-Fluoranyl-Phenyl)amino]-~{n}-(2-Morpholin-4-Ylethyl)-11-Oxidanylidene-6~{h}-Benzo[c][1]benzoxepine-9-Carboxamide | Ligand Info | |||||
| Structure Description | Dibenzooxepinone inhibitor 12b in complex with p38 MAPK | PDB:5MTX | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [29] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSYG36 SVCAAFDTKT46 GLRVAVKKLS56 RPFQSIIHAK 66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT106 HLMGADLNNI 116 VKCQKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDCELKI 166 LDFGLTRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG219 RTLFPGTDHI 229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLMPKMNFA271 NVFIGANPLA 281 VDLLEKMLVL291 DSDKRITAAQ301 ALAHAYFAQY311 HDPDDEPVAD321 PYDQSFESRD 331 LLIDEWKSLT341 YDEVISFVPP351 P
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FJI or .FJI2 or .FJI3 or :3FJI;style chemicals stick;color identity;select .A:30 or .A:38 or .A:40 or .A:51 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.417
VAL38
4.254
ALA40
4.764
ALA51
3.811
LYS53
3.706
GLU71
2.932
LEU74
3.793
LEU75
3.110
ILE84
3.477
LEU104
3.475
THR106
3.690
HIS107
3.946
|
|||||
| Ligand Name: 4-{4-[(5-Hydroxy-2-Methylphenyl)amino]quinolin-7-Yl}-1,3-Thiazole-2-Carbaldehyde | Ligand Info | |||||
| Structure Description | Crystal structure of P38 in complex with 4-anilino quinoline inhibitor | PDB:2ZAZ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [30] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIV 117 KCQKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDCELKIL 167 DFGLARHTDD177 EMTGYVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL 217 TGRTLFPGTD227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK 267 MNFANVFIGA277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE 317 PVADPYDQSF327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GK1 or .GK12 or .GK13 or :3GK1;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[2-Phenyl-4-(1h-Pyrazol-3-Ylamino)quinazolin-7-Yl]prop-2-Enamide | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with RL40 | PDB:3HUC | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [6] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G97 or .G972 or .G973 or :3G97;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:108 or .A:109 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(4-Morpholin-4-Ylphenyl)-~{n}4-(2-Phenylethyl)quinazoline-4,7-Diamine | Ligand Info | |||||
| Structure Description | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9m | PDB:5N68 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [15] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IKLTDDHVQF129 LIYQILRGLK139 YIHSADIIHR149 DLKPSNLAVN159 EDCELKILDF 169 GTRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM213 AELLTGRTLF223 PGTDHIDQLK 233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT263 QMPKMNFANV273 FIGANPLAVD 283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD313 PDDEPVADPY323 DQSFESRDLL 333 IDEWKSLTYD343 EVISFVPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8OK or .8OK2 or .8OK3 or :38OK;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:196 or .A:197 or .A:232 or .A:236 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:254 or .A:255 or .A:258 or .A:259 or .A:291 or .A:292 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PRO191
3.572
GLU192
3.537
LEU195
3.213
ASN196
3.358
TRP197
2.995
LEU232
3.576
LEU236
4.053
PRO242
3.471
LEU246
3.330
LYS249
3.370
ILE250
3.553
|
|||||
| Ligand Name: 2-{4-[5-(4-Chlorophenyl)-4-Pyrimidin-4-Yl-1h-Pyrazol-3-Yl]piperidin-1-Yl}-2-Oxoethanol | Ligand Info | |||||
| Structure Description | Crystal Structure of Human p38alpha complexed with SD-0006 | PDB:3HL7 | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [4] |
| PDB Sequence |
PTFYRQELNK
14 TIWEVPERYQ24 NLSPVGSGAY34 GSVCAAFDTK44 TGLRVAVKKL54 SRPFQSIIHA 64 KRTYRELRLL74 KHMKHENVIG84 LLDVFTPARS94 LEEFNDVYLV104 THLMGADLNN 114 IVKCQKLTDD124 HVQFLIYQIL134 RGLKYIHSAD144 IIHRDLKPSN154 LAVNEDCELK 164 ILDFGLAATR185 WYRAPEIMLN195 WMHYNQTVDI205 WSVGCIMAEL215 LTGRTLFPGT 225 DHIDQLKLIL235 RLVGTPGAEL245 LKKISSESAR255 NYIQSLTQMP265 KMNFANVFIG 275 ANPLAVDLLE285 KMLVLDSDKR295 ITAAQALAHA305 YFAQYHDPDD315 EPVADPYDQS 325 FESRDLLIDE335 WKSLTYDEVI345 SFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I47 or .I472 or .I473 or :3I47;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:32 or .A:33 or .A:37 or .A:50 or .A:51 or .A:52 or .A:70 or .A:74 or .A:83 or .A:84 or .A:85 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:111 or .A:153 or .A:166 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL29
3.611
GLY30
4.552
SER31
3.660
GLY32
3.574
ALA33
4.686
VAL37
3.794
ALA50
3.385
VAL51
4.690
LYS52
3.916
GLU70
4.821
LEU74
4.099
ILE83
3.995
|
|||||
| Ligand Name: 1-[4-[4-[7-Azanyl-4-(2-Phenylethylamino)quinazolin-2-Yl]phenyl]piperazin-1-Yl]ethanone | Ligand Info | |||||
| Structure Description | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9l | PDB:5N67 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [15] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIL 122 TDDHVQFLIY132 QILRGLKYIH142 SADIIHRDLK152 PSNLAVNEDC162 ELKILDFATR 186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT226 DHIDQLKLIL 236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP266 KMNFANVFIG276 ANPLAVDLLE 286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS326 FESRDLLIDE 336 WKSLTYDEVI346 SFVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8ON or .8ON2 or .8ON3 or :38ON;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:196 or .A:197 or .A:232 or .A:236 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:254 or .A:255 or .A:259 or .A:291 or .A:292 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PRO191
3.869
GLU192
3.585
LEU195
3.174
ASN196
3.728
TRP197
3.068
LEU232
3.582
LEU236
4.031
PRO242
3.466
LEU246
3.475
LYS249
3.485
|
|||||
| Ligand Name: 3-(2,5-Dimethoxyphenyl)-~{n}-[4-[4-(4-Fluorophenyl)-2-Methylsulfanyl-1~{h}-Imidazol-5-Yl]pyridin-2-Yl]propanamide | Ligand Info | |||||
| Structure Description | Human p38alpha MAPK in complex with imidazolyl pyridine inhibitor 11b | PDB:5ML5 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [31] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSYG36 SVCAAFDTKT46 GLRVAVKKLS56 RPFQSIIHAK 66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT106 HLMGADLNNI 116 VKCQKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDCELKI 166 LDFGTRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR220 TLFPGTDHID 230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTFANVFIG276 ANPLAVDLLE 286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS326 FESRDLLIDE 336 WKSLTYDEVI346 SFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1VI or .1VI2 or .1VI3 or :31VI;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:115 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{4'-[(Cyclopropylmethyl)carbamoyl]-6-Methylbiphenyl-3-Yl}-2-Morpholin-4-Ylpyridine-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of P38 kinase in complex with a biphenyl amide inhibitor | PDB:3D83 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [11] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDELK 165 ILDFGLARHT175 DDEMTGYVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE 215 LLTGRTLFPG225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM 265 PKMNFANVFI275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD 315 DEPVADPYDQ325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GK6 or .GK62 or .GK63 or :3GK6;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:141 or .A:146 or .A:147 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.808
VAL38
3.807
ALA51
3.344
VAL52
4.415
LYS53
3.560
GLU71
2.855
LEU74
3.533
LEU75
3.515
MET78
3.998
VAL83
3.800
ILE84
3.816
LEU104
3.895
VAL105
4.965
|
|||||
| Ligand Name: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with RL39 | PDB:3HV6 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [32] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIV 117 KKLTDDHVQF129 LIYQILRGLK139 YIHSADIIHR149 DLKPSNLAVN159 EDCELKILDF 169 GVATRWYRAP191 EIMLNWMHYN201 QTVDIWSVGC211 IMAELLTGRT221 LFPGTDHIDQ 231 LKLILRLVGT241 PGAELLKKIS251 SESARNYIQS261 LTQMPKMNFA271 NVFIGANPLA 281 VDLLEKMLVL291 DSDKRITAAQ301 ALAHAYFAQY311 HDPDDEPVAD321 PYDQSFESRD 331 LLIDEWKSLT341 YDEVISFVPP351 P
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R39 or .R392 or .R393 or :3R39;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:106 or .A:107 or .A:108 or .A:109 or .A:141 or .A:146 or .A:148 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.882
VAL38
3.981
ALA51
3.836
LYS53
4.355
ARG67
3.415
ARG70
4.088
GLU71
2.883
LEU74
3.635
LEU75
3.827
MET78
3.680
VAL83
3.929
ILE84
3.672
THR106
3.811
|
|||||
| Ligand Name: phosphenous acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Human p38alpha complexed with PH-797804 | PDB:3HLL | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [4] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PO2 or .PO22 or .PO23 or :3PO2;style chemicals stick;color identity;select .A:35 or .A:60 or .A:63 or .A:64; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(5-Tert-butyl-2-methyl-2H-pyrazol-3-YL)-3-(4-chloro-phenyl)-urea | Ligand Info | |||||
| Structure Description | Conformational plasticity of p38 MAP kinase DFG-motif mutants in response to inhibitor binding | PDB:3O8T | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [33] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIV 117 KCQKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDCELKIL 167 DAGATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR220 TLFPGTDHID 230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF270 ANVFIGANPL 280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA320 DPYDQSFESR 330 DLLIDEWKSL340 TYDEVISFVP350 PP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BMU or .BMU2 or .BMU3 or :3BMU;style chemicals stick;color identity;select .A:38 or .A:51 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:106 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-{4-[2-(Pyridin-3-Ylmethoxy)ethyl]-1,3-Thiazol-2-Yl}urea | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with RL182 | PDB:3PG3 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [34] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKSQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDSE 163 LKILDFGATR186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT 226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP266 KMNFANVFIG 276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS 326 LESRDLLIDE336 WKSLTYDEVI346 SFVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DG7 or .DG72 or .DG73 or :3DG7;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:106 or .A:107 or .A:108 or .A:109 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.502
TYR35
3.761
VAL38
3.905
ALA51
3.305
LYS53
3.912
ARG67
3.933
ARG70
3.610
GLU71
2.787
LEU74
3.346
LEU75
3.905
MET78
3.762
VAL83
3.998
|
|||||
| Ligand Name: 1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-(3-chloro-4-fluorophenyl)urea | Ligand Info | |||||
| Structure Description | Structure of Inactive Human p38 MAP Kinase in Complex with a Thiazole-Urea | PDB:3IW8 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [35] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKSQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDSELK 165 ILDFGATRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT218 GRTLFPGTDH 228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM268 NFANVFIGAN 278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP318 VADPYDQSLE 328 SRDLLIDEWK338 SLTYDEVISF348 VPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HIZ or .HIZ2 or .HIZ3 or :3HIZ;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
3.603
ALA51
3.638
VAL52
4.655
LYS53
3.583
GLU71
3.257
LEU74
3.296
LEU75
3.906
MET78
4.963
VAL83
3.586
ILE84
3.577
LEU86
4.267
|
|||||
| Ligand Name: 1-{4-[(6-Aminoquinazolin-4-Yl)amino]phenyl}-3-[3-Tert-Butyl-1-(3-Methylphenyl)-1h-Pyrazol-5-Yl]urea | Ligand Info | |||||
| Structure Description | Human P38 MAP kinase in complex with RL45 | PDB:3GCQ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG36 SVCAAFDTKT46 GLRVAVKKLS56 RPFQSIIHAK 66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT106 HLMGADLNNI 116 VKSQKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDSELKI 166 LDFGVATRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT218 GRTLFPGTDH 228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM268 NFANVFIGAN 278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP318 VADPYDQSLE 328 SRDLLIDEWK338 SLTYDEVISF348 VPPPLDQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1BU or .1BU2 or .1BU3 or :31BU;style chemicals stick;color identity;select .A:30 or .A:31 or .A:38 or .A:51 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.496
GLY31
4.832
VAL38
3.745
ALA51
3.382
LYS53
3.935
ARG67
4.154
ARG70
3.072
GLU71
2.748
LEU74
3.636
LEU75
3.871
MET78
3.714
VAL83
4.296
ILE84
3.671
|
|||||
| Ligand Name: 1-{4-[(6-Aminoquinolin-4-Yl)amino]phenyl}-3-[3-Tert-Butyl-1-(3-Methylphenyl)-1h-Pyrazol-5-Yl]urea | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with RL49 | PDB:3HV3 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [32] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG36 SVCAAFDTKT46 GLRVAVKKLS56 RPFQSIIHAK 66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT106 HLMGADLNNI 116 VKSQKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDSELKI 166 LDFGVATRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT218 GRTLFPGTDH 228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM268 NFANVFIGAN 278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP318 VADPYDQSLE 328 SRDLLIDEWK338 SLTYDEVISF348 VPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R49 or .R492 or .R493 or :3R49;style chemicals stick;color identity;select .A:30 or .A:31 or .A:38 or .A:51 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:106 or .A:107 or .A:108 or .A:109 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.126
GLY31
4.563
VAL38
3.761
ALA51
3.470
LYS53
3.551
ARG67
4.106
ARG70
3.498
GLU71
2.794
LEU74
3.920
LEU75
3.858
MET78
3.649
VAL83
4.053
ILE84
3.603
|
|||||
| Ligand Name: 2-Phenyl-~{n}4-(2-Thiophen-2-Ylethyl)quinazoline-4,7-Diamine | Ligand Info | |||||
| Structure Description | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9h | PDB:5N65 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [15] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDATRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG219 RTLFPGTDHI 229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLTQMPKMN269 FANVFIGANP 279 LAVDLLEKML289 VLDSDKRITA299 AQALAHAYFA309 QYHDPDDEPV319 ADPYDQSFES 329 RDLLIDEWKS339 LTYDEVISFV349 PPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8OT or .8OT2 or .8OT3 or :38OT;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:154 or .A:155 or .A:157 or .A:167 or .A:168 or .A:191 or .A:192 or .A:195 or .A:197 or .A:232 or .A:236 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:259 or .A:291 or .A:292 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.498
VAL38
4.236
ALA51
3.367
VAL52
4.790
LYS53
3.618
GLU71
4.968
LEU75
3.855
ILE84
3.670
LEU104
3.801
VAL105
4.603
THR106
3.443
HIS107
3.096
LEU108
3.856
MET109
3.444
SER154
4.011
ASN155
3.049
ALA157
4.505
LEU167
3.690
ASP168
3.106
|
|||||
| Ligand Name: 3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide | Ligand Info | |||||
| Structure Description | p38alpha in complex with pyrazolobenzothiazine inhibitor COXP4M12 | PDB:5OMG | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [36] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDCELKI 166 LDFGLAVATR186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT 226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP266 KMNFANVFIG 276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS 326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9Y8 or .9Y82 or .9Y83 or :39Y8;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168 or .A:169 or .A:170 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.068
VAL38
3.374
ALA51
3.388
VAL52
4.831
LYS53
3.728
GLU71
4.383
LEU75
3.841
ILE84
3.392
LEU86
4.524
LEU104
3.153
VAL105
4.400
THR106
3.417
|
|||||
| Ligand Name: 3-Fluoro-5-morpholin-4-YL-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-YL]benzamide | Ligand Info | |||||
| Structure Description | Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | PDB:1WBT | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [14] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 DQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WBT or .WBT2 or .WBT3 or :3WBT;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:141 or .A:146 or .A:147 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
3.936
ALA51
3.414
VAL52
4.366
LYS53
3.432
GLU71
3.227
LEU74
3.970
LEU75
3.605
MET78
3.962
VAL83
3.938
ILE84
3.096
LEU104
3.918
VAL105
4.750
THR106
3.612
|
|||||
| Ligand Name: 3-Fluoro-N-1H-indol-5-YL-5-morpholin-4-ylbenzamide | Ligand Info | |||||
| Structure Description | Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation. | PDB:1WBV | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [14] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 DQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LI3 or .LI32 or .LI33 or :3LI3;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:141 or .A:146 or .A:147 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
4.597
ALA51
3.462
VAL52
4.340
LYS53
3.535
GLU71
3.068
LEU74
4.014
LEU75
3.706
MET78
3.993
VAL83
3.652
ILE84
3.322
LEU104
3.513
|
|||||
| Ligand Name: 3-Phenylquinazolin-4(3h)-one | Ligand Info | |||||
| Structure Description | Human p38 MAP kinase in complex with NP-F1 and RL87 | PDB:4EH2 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [10] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKCQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDCELK 165 ILDFGVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD 227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA 277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSF 327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPPLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0OK or .0OK2 or .0OK3 or :30OK;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-{6-[2-(2,4-Difluorophenyl)ethyl][1,2,4]triazolo[4,3-A]pyridin-3-Yl}-4-Methylbenzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human p38alpha Complexed With a Triazolopyrimidine compound | PDB:3KF7 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [37] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L9G or .L9G2 or .L9G3 or :3L9G;style chemicals stick;color identity;select .A:30 or .A:38 or .A:40 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:154 or .A:157 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.463
VAL38
3.543
ALA40
4.983
ALA51
3.245
VAL52
3.545
LYS53
3.455
GLU71
4.930
LEU75
3.963
ILE84
3.453
GLY85
4.725
LEU86
3.651
LEU104
3.408
|
|||||
| Ligand Name: 4-(2-Hydroxybenzylamino)-N-(3-(4-fluorophenoxy)phenyl)piperidine-1-sulfonamide | Ligand Info | |||||
| Structure Description | Two Classes of p38alpha MAP Kinase Inhibitors Having a Common Diphenylether Core but Exhibiting Divergent Binding Modes | PDB:1ZZ2 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLAAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B11 or .B112 or .B113 or :3B11;style chemicals stick;color identity;select .A:30 or .A:31 or .A:32 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:150 or .A:152 or .A:154 or .A:155 or .A:167 or .A:168 or .A:171 or .A:172; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.725
GLY31
3.298
SER32
4.840
TYR35
3.275
VAL38
3.370
ALA51
3.350
VAL52
4.400
LYS53
3.507
GLU71
4.206
LEU75
3.558
ILE84
3.269
GLY85
4.928
LEU86
3.531
|
|||||
| Ligand Name: 4-[3-[7-Amino-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]butan-2-one | Ligand Info | |||||
| Structure Description | Covalent Inhibitor 4b bound to the Lipid Pocket of p38alpha Mutant S252C | PDB:5O8U | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [38] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNNIVK 118 CQKLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 YVATRWYRAP191 EIMLNWMHYN201 QTVDIWSVGC211 IMAELLTGRT221 LFPGTDHIDQ 231 LKLILRLVGT241 PGAELLKKIS251 CESARNYIQS261 LTQMPKMNFA271 NVFIGANPLA 281 VDLLEKMLVL291 DSDKRITAAQ301 ALAHAYFAQY311 HDPDDEPVAD321 PYDQSFESRD 331 LLIDEWKSLT341 YDEVISFVPP351 P
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9O5 or .9O52 or .9O53 or :39O5;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:196 or .A:197 or .A:198 or .A:199 or .A:232 or .A:236 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:258 or .A:259 or .A:262 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PRO191
3.559
GLU192
3.637
LEU195
3.380
ASN196
3.710
TRP197
3.151
MET198
3.114
HIS199
3.840
LEU232
3.773
LEU236
4.049
PRO242
3.661
LEU246
3.456
LYS249
3.432
|
|||||
| Ligand Name: Benzyl nicotinate | Ligand Info | |||||
| Structure Description | Human p38 MAP kinase in complex with NP-F4 and RL87 | PDB:4EH5 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [10] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNQ 120 KLTDDHVQFL130 IYQILRGLKY140 IHSADIIHRD150 LKPSNLAVNE160 DCELKILDAT 185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG225 TDHIDQLKLI 235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI275 GANPLAVDLL 285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ325 SFESRDLLID 335 EWKSLTYDEV345 ISFVPPPLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0OM or .0OM2 or .0OM3 or :30OM;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:157 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-[7-amino-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide | Ligand Info | |||||
| Structure Description | Covalent Inhibitor 4a bound to the Lipid Pocket of p38alpha Mutant S251C | PDB:5O8V | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [38] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIL 122 TDDHVQFLIY132 QILRGLKYIH142 SADIIHRDLK152 PSNLAVNEDC162 ELKILDVATR 186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT226 DHIDQLKLIL 236 RLVGTPGAEL246 LKKICSESAR256 NYIQSLTQMP266 KMNFANVFIG276 ANPLAVDLLE 286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS326 FESRDLLIDE 336 WKSLTYDEVI346 SFVPPPLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9O2 or .9O22 or .9O23 or :39O2;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:196 or .A:197 or .A:232 or .A:236 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:259 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: {4-[(2-Aminophenyl)amino]phenyl}(Phenyl)methanone | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with 2-amino-phenylamino-benzophenone | PDB:3QUD | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [39] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDVATRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG 219 RTLFPGTDHI229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLTQMPKMN 269 FANVFIGANP279 LAVDLLEKML289 VLDSDKRITA299 AQALAHAYFA309 QYHDPDDEPV 319 ADPYDQSFES329 RDLLIDEWKS339 LTYDEVISFV349 PPPLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N3F or .N3F2 or .N3F3 or :3N3F;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171 or .A:174; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.426
VAL38
3.987
ALA51
3.720
VAL52
4.980
LYS53
3.470
GLU71
4.157
LEU75
4.008
ILE84
3.380
LEU104
3.698
VAL105
4.590
THR106
3.639
HIS107
4.694
|
|||||
| Ligand Name: [(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate | Ligand Info | |||||
| Structure Description | p38a-PIA23 complex | PDB:4E6A | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [40] |
| PDB Sequence |
ERPTFYRQEL
13 KTIWEVPERY24 QNLSPVGSVC39 AAFDTKTGLR49 VAVKKLSRPF59 QSIIHAKRTY 69 RELRLLKHMK79 HENVIGLLDV89 FTPARSLEEF99 NDVYLVTHLM109 GADLNNIVQK 121 LTDDHVQFLI131 YQILRGLKYI141 HSADIIHRDL151 KPSNLAVNED161 CELKILDFRW 187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD227 HIDQLKLILR 237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA277 NPLAVDLLEK 287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSF327 ESRDLLIDEW 337 KSLTYDEVIS347 FVPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0O9 or .0O92 or .0O93 or :30O9;style chemicals stick;color identity;select .A:195 or .A:196 or .A:197 or .A:198 or .A:232 or .A:242 or .A:246 or .A:247 or .A:250 or .A:252 or .A:255 or .A:256 or .A:258 or .A:259 or .A:291; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1r,5s)-3-[4-(Trifluoromethyl)benzoyl]-1,2,3,4,5,6-Hexahydro-8h-1,5-Methanopyrido[1,2-A][1,5]diazocin-8-One | Ligand Info | |||||
| Structure Description | Human p38 MAP kinase in complex with NP-F11 and RL87 | PDB:4EH9 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [10] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSYG36 SVCAAFDTKT46 GLRVAVKKLS56 RPFQSIIHAK 66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT106 HLMGADLNNI 116 VKLTDDHVQF129 LIYQILRGLK139 YIHSADIIHR149 DLKPSNLAVN159 EDCELKILDF 169 GLVATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR220 TLFPGTDHID 230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF270 ANVFIGANPL 280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA320 DPYDQSFESR 330 DLLIDEWKSL340 TYDEVISFVP350 PPLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0OQ or .0OQ2 or .0OQ3 or :30OQ;style chemicals stick;color identity;select .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:147 or .A:148 or .A:149 or .A:150 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3-Phenoxyphenyl)methanol | Ligand Info | |||||
| Structure Description | Human p38 MAP kinase in complex with NP-F6 and RL87 | PDB:4EH7 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [10] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKCQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDCELK 165 ILDFGVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD 227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA 277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSF 327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPPLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0OO or .0OO2 or .0OO3 or :30OO;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-{3-[(5-Oxo-6,7,8,9-Tetrahydro-5h-Benzo[7]annulen-2-Yl)amino]phenyl}urea | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with KM064 | PDB:3UVR | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [41] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLATR186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT 226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLKMNF270 ANVFIGANPL 280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA320 DPYDQSFESR 330 DLLIDEWKSL340 TYDEVISFVP350 P
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .06F or .06F2 or .06F3 or :306F;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:141 or .A:146 or .A:148 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.954
VAL38
3.962
ALA51
3.488
VAL52
4.920
LYS53
3.582
ARG67
3.292
ARG70
4.072
GLU71
2.603
LEU74
3.428
LEU75
3.623
MET78
3.681
VAL83
4.049
ILE84
3.552
LEU104
4.279
THR106
3.568
|
|||||
| Ligand Name: 1-{3-[(6-Aminoquinazolin-4-Yl)amino]phenyl}-3-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]urea | Ligand Info | |||||
| Structure Description | Human P38 MAP kinase in complex with RL48 | PDB:3GCU | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM213 AELLTGRTLF 223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT263 QMPKMNFANV 273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD313 PDDEPVADPY 323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R48 or .R482 or .R483 or :3R48;style chemicals stick;color identity;select .A:30 or .A:31 or .A:38 or .A:51 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.521
GLY31
4.569
VAL38
3.665
ALA51
3.282
LYS53
3.658
ARG67
3.608
ARG70
4.213
GLU71
2.750
LEU74
3.596
LEU75
3.714
MET78
3.882
VAL83
4.189
ILE84
3.907
|
|||||
| Ligand Name: 1H-Pyrrole-2-carboxylic acid, 1-ethyl-3,5-dimethyl-4-[[4-(phenylmethyl)-1-piperazinyl]carbonyl]-, ethyl ester | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with a Benzylpiperazin-Pyrrol | PDB:3IW6 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [35] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKSQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDSELK 165 ILDFGLVATR186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT 226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP266 KMNFANVFIG 276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS 326 LESRDLLIDE336 WKSLTYDEVI346 SFVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PP0 or .PP02 or .PP03 or :3PP0;style chemicals stick;color identity;select .A:30 or .A:31 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.067
GLY31
4.961
VAL38
3.933
ALA51
3.713
VAL52
4.654
LYS53
3.587
GLU71
4.883
LEU75
3.685
ILE84
4.077
LEU86
4.519
LEU104
3.654
VAL105
4.326
|
|||||
| Ligand Name: 3-[(3-Benzamido-4-Fluoranyl-Phenyl)amino]-~{n}-(2-Morpholin-4-Ylethyl)-11-Oxidanylidene-5,6-Dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-Carboxamide | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with Dibenzosuberone Compound 1 | PDB:5TCO | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [42] |
| PDB Sequence |
PTFYRQELNK
15 TIWEVPERYQ25 NLSPVGSSVC39 AAFDTKTGLR49 VAVKKLSRPF59 QSIIHAKRTY 69 RELRLLKHMK79 HENVIGLLDV89 FTPARSLEEF99 NDVYLVTHLM109 GADLNNIVKC 119 QKLTDDHVQF129 LIYQILRGLK139 YIHSADIIHR149 DLKPSNLAVN159 EDCELKILDF 169 GLTRWYRAPE192 IMLNWMHYNQ202 TVDIWSVGCI212 MAELLTGRTL222 FPGTDHIDQL 232 KLILRLVGTP242 GAELLKKISS252 ESARNYIQSL262 TQMPKMNFAN272 GANPLAVDLL 285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ325 SFESRDLLID 335 EWKSLTYDEV345 ISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .79Q or .79Q2 or .79Q3 or :379Q;style chemicals stick;color identity;select .A:30 or .A:38 or .A:40 or .A:51 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.864
VAL38
4.185
ALA40
4.437
ALA51
3.841
LYS53
3.553
GLU71
2.952
LEU74
3.722
LEU75
3.265
ILE84
3.538
LEU104
3.777
THR106
3.582
HIS107
4.041
|
|||||
| Ligand Name: 6-[5-(Cyclopropylcarbamoyl)-2-Methylphenyl]-N-(Cyclopropylmethyl)pyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of p38 in complex with a biphenylamide inhibitor | PDB:3IPH | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [43] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDELK 165 ILDFGLHTDD177 EMTGYVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL 217 TGRTLFPGTD227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK 267 MNFANVFIGA277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE 317 PVADPYDQSF327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G11 or .G112 or .G113 or :3G11;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
4.192
ALA51
3.585
VAL52
4.429
LYS53
3.590
GLU71
2.865
LEU74
4.358
LEU75
3.662
ILE84
3.361
LEU104
4.019
THR106
2.899
HIS107
3.258
|
|||||
| Ligand Name: N-(3-Cyanophenyl)-2'-Methyl-5'-(5-Methyl-1,3,4-Oxadiazol-2-Yl)-4-Biphenylcarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of P38 in complex with biphenyl amide inhibitor | PDB:2ZB0 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [30] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GK3 or .GK32 or .GK33 or :3GK3;style chemicals stick;color identity;select .A:30 or .A:38 or .A:40 or .A:49 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.225
VAL38
3.940
ALA40
4.508
ARG49
4.535
ALA51
3.458
VAL52
4.637
LYS53
3.786
GLU71
2.973
LEU74
4.246
LEU75
3.567
ILE84
3.843
|
|||||
| Ligand Name: N-Phenylnicotinamide | Ligand Info | |||||
| Structure Description | Human p38 MAP kinase in complex with NP-F5 and RL87 | PDB:4EH6 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [10] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKCQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDCELK 165 ILDFATRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG219 RTLFPGTDHI 229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLTQMPKMN269 FANVFIGANP 279 LAVDLLEKML289 VLDSDKRITA299 AQALAHAYFA309 QYHDPDDEPV319 ADPYDQSFES 329 RDLLIDEWKS339 LTYDEVISFV349 PPPLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0ON or .0ON2 or .0ON3 or :30ON;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[2-Fluoro-5-({9-[2-(Morpholin-4-Yl)ethoxy]-11-Oxo-6,11-Dihydrodibenzo[b,E]oxepin-3-Yl}amino)phenyl]benzamide | Ligand Info | |||||
| Structure Description | Human p38 MAP kinase in complex with a Dibenzoxepinone | PDB:4L8M | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [44] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDCELKI 166 LDFGLARHTV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM213 AELLTGRTLF 223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT263 QMPKMNFANV 273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD313 PDDEPVADPY 323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F46 or .F462 or .F463 or :3F46;style chemicals stick;color identity;select .A:30 or .A:38 or .A:40 or .A:49 or .A:51 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171 or .A:174; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.940
VAL38
4.245
ALA40
4.050
ARG49
3.178
ALA51
3.544
LYS53
3.674
GLU71
2.796
LEU74
3.746
LEU75
3.118
ILE84
3.144
LEU104
3.418
THR106
3.573
HIS107
4.058
|
|||||
| Ligand Name: N~3~-Cyclopropyl-N~4~'-(Cyclopropylmethyl)-6-Methylbiphenyl-3,4'-Dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of P38 Kinase in Complex with a biphenyl amide inhibitor | PDB:3D7Z | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [45] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLARH174 TDDEMTGYVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA 214 ELLTGRTLFP224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ 264 MPKMNFANVF274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP 314 DDEPVADPYD324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPP
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GK5 or .GK52 or .GK53 or :3GK5;style chemicals stick;color identity;select .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR35
4.129
VAL38
4.238
ALA51
3.516
VAL52
4.371
LYS53
3.688
GLU71
2.953
LEU74
4.173
LEU75
3.645
ILE84
3.583
LEU104
3.928
THR106
2.948
|
|||||
| Ligand Name: 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one | Ligand Info | |||||
| Structure Description | Crystal Structure of Human p38alpha complexed with a pyridinone compound | PDB:3HP2 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [5] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP 224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF 274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD 324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPPLD354 Q
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P36 or .P362 or .P363 or :3P36;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.736
VAL38
4.142
ALA51
3.583
VAL52
4.576
LYS53
3.713
GLU71
4.824
LEU75
4.095
ILE84
3.910
LEU86
4.671
LEU104
3.469
VAL105
4.232
THR106
3.614
|
|||||
| Ligand Name: 3-Benzyloxybenzyl alcohol | Ligand Info | |||||
| Structure Description | Human p38 MAP kinase in complex with NP-F7 and RL87 | PDB:4EH8 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [10] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKCQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDCELK 165 ILDFVATRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT218 GRTLFPGTDH 228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM268 NFANVFIGAN 278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP318 VADPYDQSFE 328 SRDLLIDEWK338 SLTYDEVISF348 VPPPLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0OP or .0OP2 or .0OP3 or :30OP;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:141 or .A:146 or .A:147 or .A:148 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.813
VAL38
3.512
ALA51
3.334
VAL52
4.320
LYS53
3.570
GLU71
2.726
LEU74
3.965
LEU75
3.568
MET78
4.368
VAL83
3.495
ILE84
3.080
LEU104
4.008
VAL105
4.942
|
|||||
| Ligand Name: N-Cyclopropyl-4-Methyl-3-(2'-Oxo-1',2'-Dihydrospiro[cyclopentane-1,3'-Indol]-6'-Yl)benzamide | Ligand Info | |||||
| Structure Description | p38 kinase crystal structure in complex with small molecule inhibitor | PDB:3RIN | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [46] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I2O or .I2O2 or .I2O3 or :3I2O;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.765
TYR35
3.098
VAL38
4.123
ALA51
3.632
VAL52
4.384
LYS53
3.746
GLU71
3.011
LEU74
4.152
LEU75
3.678
ILE84
3.591
LEU104
4.048
THR106
3.498
|
|||||
| Ligand Name: N-[(3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene]-N'-(4-chlorophenyl)urea | Ligand Info | |||||
| Structure Description | p38 Kinase crystal structure in complex with small molecule inhibitor | PDB:1W82 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [14] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 DQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L10 or .L102 or .L103 or :3L10;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:106 or .A:141 or .A:146 or .A:147 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
4.025
ALA51
3.301
VAL52
4.011
LYS53
3.727
ARG67
3.520
ARG70
4.452
GLU71
3.036
LEU74
3.628
LEU75
3.508
MET78
4.067
VAL83
4.473
ILE84
3.496
|
|||||
| Ligand Name: N-{5-[(7-{[(2r)-2,3-Dihydroxypropyl]oxy}-5-Oxo-10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-2-Yl)amino]-2-Fluorophenyl}benzamide | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with a Dibenzosuberone Derivative | PDB:3UVQ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [47] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDCELKIL 167 DFGLTRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR220 TLFPGTDHID 230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF270 ANVFIGANPL 280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA320 DPYDQSFESR 330 DLLIDEWKSL340 TYDEVISFVP350 PPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FS8 or .FS82 or .FS83 or :3FS8;style chemicals stick;color identity;select .A:30 or .A:38 or .A:40 or .A:49 or .A:51 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.352
VAL38
4.258
ALA40
4.461
ARG49
3.848
ALA51
3.742
LYS53
3.789
GLU71
2.885
LEU74
3.886
LEU75
3.203
ILE84
3.401
LEU104
3.501
THR106
3.763
|
|||||
| Ligand Name: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with RL24 | PDB:3HV5 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [32] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM213 AELLTGRTLF 223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT263 QMPKMNFANV 273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD313 PDDEPVADPY 323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R24 or .R242 or .R243 or :3R24;style chemicals stick;color identity;select .A:30 or .A:31 or .A:38 or .A:51 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
2.923
GLY31
3.640
VAL38
3.756
ALA51
3.385
LYS53
3.652
ARG67
3.779
ARG70
4.068
GLU71
2.759
LEU74
3.666
LEU75
3.857
MET78
3.867
VAL83
4.267
ILE84
4.011
LEU104
4.225
|
|||||
| Ligand Name: 1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-{4-[2-(Pyridin-4-Ylmethoxy)ethyl]-1,3-Thiazol-2-Yl}urea | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with RL116 | PDB:3LFE | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [48] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG36 SVCAAFDTKT46 GLRVAVKKLS56 RPFQSIIHAK 66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT106 HLMGADLNNI 116 VKSQKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDSELKI 166 LDFGATRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG219 RTLFPGTDHI 229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLTQMPKMN269 FANVFIGANP 279 LAVDLLEKML289 VLDSDKRITA299 AQALAHAYFA309 QYHDPDDEPV319 ADPYDQSLES 329 RDLLIDEWKS339 LTYDEVISFV349 PPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z84 or .Z842 or .Z843 or :3Z84;style chemicals stick;color identity;select .A:38 or .A:51 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:141 or .A:146 or .A:148 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
3.833
ALA51
3.517
LYS53
4.108
ARG67
3.684
ARG70
3.722
GLU71
2.653
LEU74
3.817
LEU75
4.014
MET78
3.718
VAL83
4.236
ILE84
3.654
THR106
3.864
|
|||||
| Ligand Name: 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea | Ligand Info | |||||
| Structure Description | Human P38 MAP Kinase in Complex with RL62 | PDB:3GCV | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [2] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKSQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDSELK 165 ILDFGLCVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SLESRDLLID335 EWKSLTYDEV345 ISFVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SS6 or .SS62 or .SS63 or :3SS6;style chemicals stick;color identity;select .A:30 or .A:31 or .A:38 or .A:51 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:172; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.992
GLY31
4.790
VAL38
3.813
ALA51
3.278
LYS53
3.572
ARG67
4.094
ARG70
3.758
GLU71
2.848
LEU74
4.107
LEU75
3.762
MET78
4.114
VAL83
3.646
ILE84
3.701
|
|||||
| Ligand Name: N-[2,4-difluoro-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]thiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | Dibenzosuberone inhibitor 8e in complex with p38 MAPK | PDB:5MTY | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [29] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVSVCA40 AFDTKTGLRV50 AVKKLSRPFQ60 SIIHAKRTYR 70 ELRLLKHMKH80 ENVIGLLDVF90 TPARSLEEFN100 DVYLVTHLMG110 ADLNNIVKCQ 120 KLTDDHVQFL130 IYQILRGLKY140 IHSADIIHRD150 LKPSNLAVNE160 DCELKILDFG 170 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP224 GTDHIDQLKL 234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF274 IGANPLAVDL 284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD324 QSFESRDLLI 334 DEWKSLTYDE344 VISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HB9 or .HB92 or .HB93 or :3HB9;style chemicals stick;color identity;select .A:30 or .A:38 or .A:40 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.006
VAL38
3.376
ALA40
4.827
ALA51
3.380
VAL52
4.764
LYS53
3.660
GLU71
3.375
LEU74
4.014
LEU75
3.390
ILE84
3.645
LEU104
3.831
THR106
3.954
|
|||||
| Ligand Name: (1,1-Dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate | Ligand Info | |||||
| Structure Description | p38a-perifosine Complex | PDB:4E6C | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [40] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDCELKI 166 LDFTRWYRAP191 EIMLNWMHYN201 QTVDIWSVGC211 IMAELLTGRT221 LFPGTDHIDQ 231 LKLILRLVGT241 PGAELLKKIS251 SESARNYIQS261 LTQMPKMNFA271 NVFIGANPLA 281 VDLLEKMLVL291 DSDKRITAAQ301 ALAHAYFAQY311 HDPDDEPVAD321 PYDQSFESRD 331 LLIDEWKSLT341 YDEVISFVPP351
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0O8 or .0O82 or .0O83 or :30O8;style chemicals stick;color identity;select .A:195 or .A:196 or .A:197 or .A:232 or .A:242 or .A:250 or .A:252 or .A:255 or .A:259 or .A:291; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[1-(3-Aminophenyl)-3-Tert-Butyl-1h-Pyrazol-5-Yl]-3-Naphthalen-1-Ylurea | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with RL38 | PDB:3HV7 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [32] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIK 121 LTDDHVQFLI131 YQILRGLKYI141 HSADIIHRDL151 KPSNLAVNED161 CELKILDFGL 171 VATRWYRAPE192 IMLNWMHYNQ202 TVDIWSVGCI212 MAELLTGRTL222 FPGTDHIDQL 232 KLILRLVGTP242 GAELLKKISS252 ESARNYIQSL262 TQMPKMNFAN272 VFIGANPLAV 282 DLLEKMLVLD292 SDKRITAAQA302 LAHAYFAQYH312 DPDDEPVADP322 YDQSFESRDL 332 LIDEWKSLTY342 DEVISFVPPP352
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1AU or .1AU2 or .1AU3 or :31AU;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
4.099
ALA51
3.907
VAL52
4.593
LYS53
3.727
ARG67
4.644
ARG70
4.187
GLU71
2.841
LEU74
4.436
LEU75
3.659
MET78
3.817
VAL83
4.051
ILE84
3.610
|
|||||
| Ligand Name: 2-({4-[(4-benzylpiperidin-1-yl)carbonyl]benzyl}sulfanyl)-3H-imidazo[4,5-c]pyridine | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with an Imidazo-pyridine | PDB:3IW7 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [35] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKSQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDSELK 165 ILDFGLATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD 227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA 277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSL 327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IPK or .IPK2 or .IPK3 or :3IPK;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.754
VAL38
3.750
ALA51
3.859
VAL52
4.557
LYS53
3.597
LEU75
3.915
ILE84
4.202
LEU86
4.835
LEU104
3.752
VAL105
4.486
THR106
3.492
HIS107
4.199
|
|||||
| Ligand Name: 2-Phenyl-~{n}4-(Thiophen-2-Ylmethyl)quinazoline-4,7-Diamine | Ligand Info | |||||
| Structure Description | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9g | PDB:5N64 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [15] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIL 122 TDDHVQFLIY132 QILRGLKYIH142 SADIIHRDLK152 PSNLAVNEDC162 ELKILDFVAT 185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG225 TDHIDQLKLI 235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI275 GANPLAVDLL 285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ325 SFESRDLLID 335 EWKSLTYDEV345 ISFVPPPLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8OH or .8OH2 or .8OH3 or :38OH;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:197 or .A:232 or .A:236 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:259 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-N-[(4-fluorophenyl)methyl]-2-phenylquinazoline-4,7-diamine | Ligand Info | |||||
| Structure Description | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9c | PDB:5N63 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [15] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVYGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNNILT 123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE163 LKILDATRWY 188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT218 GRTLFPGTDH228 IDQLKLILRL 238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM268 NFANVFIGAN278 PLAVDLLEKM 288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP318 VADPYDQSFE328 SRDLLIDEWK 338 SLTYDEVISF348 VPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8OW or .8OW2 or .8OW3 or :38OW;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:196 or .A:197 or .A:232 or .A:236 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:259 or .A:291 or .A:292 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-N-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenylquinazoline-4,7-diamine | Ligand Info | |||||
| Structure Description | Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9j | PDB:5N66 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [15] |
| PDB Sequence |
PTFYRQELNK
15 TIWEVPERYQ25 NLSPVGSGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNNIVK 118 CQKLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 FVATRWYRAP191 EIMLNWMHYN201 QTVDIWSVGC211 IMAELLTGRT221 LFPGTDHIDQ 231 LKLILRLVGT241 PGAELLKKIS251 SESARNYIQS261 LTQMPKMNFA271 NVFIGANPLA 281 VDLLEKMLVL291 DSDKRITAAQ301 ALAHAYFAQY311 HDPDDEPVAD321 PYDQSFESRD 331 LLIDEWKSLT341 YDEVISFVPP351 PL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BW1 or .BW12 or .BW13 or :3BW1;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:196 or .A:197 or .A:232 or .A:236 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:259 or .A:262 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PRO191
3.625
GLU192
3.360
LEU195
3.492
ASN196
4.983
TRP197
3.343
LEU232
3.813
LEU236
3.588
PRO242
4.028
LEU246
3.501
LYS249
3.176
|
|||||
| Ligand Name: N-(3-Tert-butyl-1H-pyrazol-5-YL)-N'-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea | Ligand Info | |||||
| Structure Description | fragment based p38 inhibitors | PDB:1WBN | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [14] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 DQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L09 or .L092 or .L093 or :3L09;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:141 or .A:146 or .A:147 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.185
VAL38
3.828
ALA51
3.575
VAL52
4.348
LYS53
3.460
GLU71
2.939
LEU74
3.384
LEU75
3.658
MET78
3.470
VAL83
4.030
ILE84
3.698
LEU104
3.974
VAL105
4.834
|
|||||
| Ligand Name: N-{2-Fluoro-5-[(5-Oxo-6,7,8,9-Tetrahydro-5h-Benzo[7]annulen-2-Yl)amino]phenyl}benzamide | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with a Benzamide Substituted Benzosuberone | PDB:3UVP | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [49] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIV 117 KCQKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDCELKIL 167 DFGLVATRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT218 GRTLFPGTDH 228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM268 NFANVFIGAN 278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP318 VADPYDQSFE 328 SRDLLIDEWK338 SLTYDEVISF348 VPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .048 or .0482 or .0483 or :3048;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.906
VAL38
4.111
ALA51
3.540
LYS53
3.720
GLU71
3.080
LEU74
3.910
LEU75
3.244
ILE84
3.921
LEU104
3.888
THR106
3.687
HIS107
3.681
|
|||||
| Ligand Name: N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of a N-Phenyl-N'-Naphthylurea analog in complex with p38 MAP kinase | PDB:3GI3 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [50] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVSVCA40 AFDTKTGHRV50 AVKKLSRPFQ60 SIIHAKRTYR 70 ELRLLKHMKH80 ENVIGLLDVF90 TPARSLEEFN100 DVYLVTHLMG110 ADLNNIVKCQ 120 KLTDDHVQFL130 IYQILRGLKY140 IHSADIIHRD150 LKPSNLAVNE160 DCELKILDFY 170 VATRWYRAPE192 IMLNWMHYNQ202 TVDIWSVGCI212 MAELLTGRTL222 FPGTDHIDQL 232 KLILRLVGTP242 GAELLKKISS252 ESARNYIQSL262 TQMPKMNFAN272 VFIGANPLAV 282 DLLEKMLVLD292 SDKRITAAQA302 LAHAYFAQYH312 DPDDEPVADP322 YDQSFESRDL 332 LIDEWKSLTY342 DEVISFVPPP352
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B10 or .B102 or .B103 or :3B10;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.391
VAL38
3.493
ALA51
3.367
VAL52
4.460
LYS53
3.441
ARG67
4.872
ARG70
3.475
GLU71
2.613
LEU74
3.369
LEU75
3.595
MET78
3.779
VAL83
3.835
ILE84
3.468
LEU86
4.967
LEU104
3.579
VAL105
4.253
|
|||||
| Ligand Name: N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethylcarbamoyl)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]thiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | Human p38alpha MAP Kinase in Complex with Dibenzosuberone Compound 2 | PDB:5TBE | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [42] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGAYG36 SVCAAFDTKT46 GLRVAVKKLS56 RPFQSIIHAK 66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT106 HLMGADLNNI 116 VKCQKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDCELKI 166 LDFGLARWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG219 RTLFPGTDHI 229 DQLKLILRLV239 GTPGAELLKK249 IESARNYIQS261 LTQMPKMNFA271 NVFIGANPLA 281 VDLLEKMLVL291 DSDKRITAAQ301 ALAHAYFAQY311 HDPDDEPVAD321 PYDQSFESRD 331 LLIDEWKSLT341 YDEVISFVPP351 PL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .78L or .78L2 or .78L3 or :378L;style chemicals stick;color identity;select .A:28 or .A:29 or .A:30 or .A:38 or .A:40 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:86 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER28
3.452
PRO29
3.759
VAL30
3.406
VAL38
3.832
ALA40
4.677
ALA51
3.426
VAL52
4.398
LYS53
3.653
GLU71
3.211
LEU74
4.159
LEU75
3.603
ILE84
3.141
LEU86
4.268
LEU104
3.308
|
|||||
| Ligand Name: 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide | Ligand Info | |||||
| Structure Description | p38alpha in complex with pyrazolobenzothiazine inhibitor COXH11 | PDB:5OMH | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [36] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVYGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNNKLT 123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE163 LKILDATRWY 188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT218 GRTLFPGTDH228 IDQLKLILRL 238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM268 NFANVFIGAN278 PLAVDLLEKM 288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP318 VADPYDQSFE328 SRDLLIDEWK 338 SLTYDEVISF348 VPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9Y5 or .9Y52 or .9Y53 or :39Y5;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:155 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-Benzoylpiperidine | Ligand Info | |||||
| Structure Description | Human p38 MAP kinase in complex with NP-F3 and RL87 | PDB:4EH4 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [10] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDCELKIL 167 DFGLAVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD 227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA 277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSF 327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPPLD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0OL or .0OL2 or .0OL3 or :30OL;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:157 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(Cyclopropylmethyl)-2'-Methyl-5'-(5-Methyl-1,3,4-Oxadiazol-2-Yl)biphenyl-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of P38 in complex with biphenyl amide inhibitor | PDB:2ZB1 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [30] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGAY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKCQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDCELK 165 ILDFGLHTDD177 EMTGYVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL 217 TGRTLFPGTD227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK 267 MNFANVFIGA277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE 317 PVADPYDQSF327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GK4 or .GK42 or .GK43 or :3GK4;style chemicals stick;color identity;select .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR35
3.556
VAL38
4.113
ALA51
3.594
VAL52
4.438
LYS53
3.654
GLU71
3.594
LEU74
4.558
LEU75
3.510
ILE84
3.958
LEU104
4.235
THR106
2.929
|
|||||
| Ligand Name: N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with an Indole Derivative | PDB:3IW5 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [35] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKSQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDSELK 165 ILDFGLATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD 227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA 277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSL 327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DF3 or .DF32 or .DF33 or :3DF3;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168 or .A:169 or .A:170 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.416
VAL38
3.257
ALA51
3.458
VAL52
3.845
LYS53
3.590
GLU71
4.579
LEU75
3.169
ILE84
3.530
GLY85
3.832
LEU86
3.828
LEU104
3.288
VAL105
4.412
THR106
3.414
|
|||||
| Ligand Name: N-[4-Chloro-3-(pyridin-3-yloxymethyl)-phenyl]-3-fluoro- | Ligand Info | |||||
| Structure Description | p38 Kinase crystal structure in complex with small molecule inhibitor | PDB:1W83 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [14] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 DQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L11 or .L112 or .L113 or :3L11;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:141 or .A:146 or .A:147 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.905
VAL38
3.571
ALA51
3.416
VAL52
4.071
LYS53
3.719
GLU71
3.117
LEU74
3.853
LEU75
3.589
MET78
4.556
VAL83
3.996
ILE84
3.602
LEU104
3.795
VAL105
4.880
|
|||||
| Ligand Name: 1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-(1,3-Thiazol-2-Yl)urea | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with RL98 | PDB:3LFB | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [51] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIV 117 KSQKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDSELKIL 167 DFGATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR220 TLFPGTDHID 230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF270 ANVFIGANPL 280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA320 DPYDQSLESR 330 DLLIDEWKSL340 TYDEVISFVP350 PPL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z87 or .Z872 or .Z873 or :3Z87;style chemicals stick;color identity;select .A:51 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:106 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 1-{3-[(6-Aminoquinolin-4-Yl)amino]phenyl}-3-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]urea | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with RL51 | PDB:3HV4 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [32] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM213 AELLTGRTLF 223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT263 QMPKMNFANV 273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD313 PDDEPVADPY 323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L51 or .L512 or .L513 or :3L51;style chemicals stick;color identity;select .A:30 or .A:31 or .A:38 or .A:51 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.424
GLY31
4.651
VAL38
3.916
ALA51
3.854
LYS53
3.669
ARG67
3.683
ARG70
4.104
GLU71
2.830
LEU74
3.508
LEU75
3.698
MET78
4.004
VAL83
4.047
ILE84
4.011
|
|||||
| Ligand Name: 2-Phenyl-N~4~-(2-Phenylethyl)quinazoline-4,7-Diamine | Ligand Info | |||||
| Structure Description | Human p38 MAP kinase in complex with RL163 | PDB:4DLJ | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [52] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDVATRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT218 GRTLFPGTDH 228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM268 NFANVFIGAN 278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP318 VADPYDQSFE 328 SRDLLIDEWK338 SLTYDEVISF348 VPPPLD
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6RG or .6RG2 or .6RG3 or :36RG;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:154 or .A:155 or .A:157 or .A:167 or .A:168 or .A:191 or .A:192 or .A:195 or .A:196 or .A:197 or .A:232 or .A:236 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:259 or .A:291 or .A:292 or .A:293 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.242
VAL38
3.853
ALA51
3.645
VAL52
4.640
LYS53
3.626
LEU75
4.325
ILE84
3.983
LEU104
3.819
VAL105
4.699
THR106
3.213
HIS107
3.143
LEU108
4.127
MET109
3.350
SER154
3.613
ASN155
2.617
ALA157
3.913
LEU167
3.600
ASP168
3.206
PRO191
3.743
|
|||||
| Ligand Name: 4-[3-Methylsulfanylanilino]-6,7-dimethoxyquinazoline | Ligand Info | |||||
| Structure Description | THE STRUCTURE OF P38 MITOGEN-ACTIVATED PROTEIN KINASE IN COMPLEX WITH 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE | PDB:1DI9 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [53] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MSQ or .MSQ2 or .MSQ3 or :3MSQ;style chemicals stick;color identity;select .A:30 or .A:31 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (S)-phosphate | Ligand Info | |||||
| Structure Description | The crystal structure of p38a MAP kinase in complex with PIA24 | PDB:4E8A | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [40] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NQKLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP224 GTDHIDQLKL 234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF274 IGANPLAVDL 284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD324 QSFESRDLLI 334 DEWKSLTYDE344 VISFVPP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0OA or .0OA2 or .0OA3 or :30OA;style chemicals stick;color identity;select .A:191 or .A:195 or .A:196 or .A:197 or .A:198 or .A:232 or .A:242 or .A:246 or .A:250 or .A:252 or .A:255 or .A:259 or .A:291; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4-{5-[({4-[2-(Benzyloxy)ethyl]-1,3-Thiazol-2-Yl}carbamoyl)amino]-3-Tert-Butyl-1h-Pyrazol-1-Yl}phenyl)acetic Acid | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with RL99 | PDB:3LFC | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [54] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIV 117 KSQKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDSELKIL 167 DFGATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR220 TLFPGTDHID 230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF270 ANVFIGANPL 280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA320 DPYDQSLESR 330 DLLIDEWKSL340 TYDEVISFVP350 PPLD
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z86 or .Z862 or .Z863 or :3Z86;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
3.369
ALA51
3.303
VAL52
4.484
LYS53
3.266
ARG67
3.118
ARG70
2.988
GLU71
3.354
LEU74
3.713
LEU75
3.768
MET78
3.736
VAL83
3.750
ILE84
3.663
|
|||||
| Ligand Name: 1-[5-t-Butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]urea | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with RL113 | PDB:3LFD | ||||
| Method | X-ray diffraction | Resolution | 3.40 Å | Mutation | Yes | [55] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNNIVK 118 SQKLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDSELKILD 168 FATRWYRAPE192 IMLNWMHYNQ202 TVDIWSVGCI212 MAELLTGRTL222 FPGTDHIDQL 232 KLILRLVGTP242 GAELLKKISS252 ESARNYIQSL262 TQMPKMNFAN272 VFIGANPLAV 282 DLLEKMLVLD292 SDKRITAAQA302 LAHAYFAQYH312 DPDDEPVADP322 YDQSLESRDL 332 LIDEWKSLTY342 DEVISFVPPP352 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z85 or .Z852 or .Z853 or :3Z85;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
3.094
ALA51
3.479
VAL52
4.392
LYS53
3.373
ARG67
3.693
ARG70
3.523
GLU71
2.966
LEU74
3.605
LEU75
3.537
MET78
3.784
VAL83
4.126
ILE84
3.696
|
|||||
| Ligand Name: N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of p38 alpha in complex with compound 75 (MCP33) | PDB:6SFI | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [56] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGHRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM213 AELLTGRTLF 223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLA263 QMPKMNFANV 273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD313 PDDEPVADPY 323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LB5 or .LB52 or .LB53 or :3LB5;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:141 or .A:146 or .A:148 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170 or .A:171 or .A:172; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.613
TYR35
3.297
VAL38
3.834
ALA51
3.602
LYS53
3.421
GLU71
3.041
LEU74
3.954
LEU75
3.895
MET78
4.086
VAL83
4.157
ILE84
3.808
LEU104
4.344
THR106
2.991
HIS107
3.291
LEU108
3.506
|
|||||
| Ligand Name: 5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | MAPK14 with bound inhibitor SR-318 | PDB:6SFO | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [57] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGHRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVQKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDCELKI 166 LDFGVATRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT218 GRTLFPGTDH 228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLAQMPKM268 NFANVFIGAN 278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP318 VADPYDQSFE 328 SRDLLIDEWK338 SLTYDEVISF348 VPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LBE or .LBE2 or .LBE3 or :3LBE;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:141 or .A:146 or .A:148 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.439
TYR35
3.043
VAL38
3.367
ALA51
3.646
LYS53
3.743
GLU71
2.899
LEU74
3.606
LEU75
3.579
MET78
4.039
VAL83
4.164
ILE84
3.629
LEU104
4.435
THR106
2.935
HIS107
3.313
|
|||||
| Ligand Name: N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of p38 alpha in complex with compound 81 (MCP42) | PDB:6SFK | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [56] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGHRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP 224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLAQ264 MPKMNFANVF 274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD 324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LB8 or .LB82 or .LB83 or :3LB8;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:141 or .A:146 or .A:148 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.615
VAL38
3.738
ALA51
3.671
VAL52
4.385
LYS53
3.608
GLU71
2.892
LEU74
3.824
LEU75
3.847
MET78
4.084
VAL83
4.315
ILE84
3.677
LEU104
3.788
VAL105
4.816
THR106
3.166
|
|||||
| Ligand Name: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | p38a bound with SR348 | PDB:6ZWP | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [58] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGAY35 GSVCAAFDTK45 TGHRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IKLTDDHVQF129 LIYQILRGLK139 YIHSADIIHR149 DLKPSNLAVN159 EDCELKILDF 169 GVATRWYRAP191 EIMLNWMHYN201 QTVDIWSVGC211 IMAELLTGRT221 LFPGTDHIDQ 231 LKLILRLVGT241 PGAELLKKIS251 SESARNYIQM265 PKMNFANVFI275 GANPLAVDLL 285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ325 SFESRDLLID 335 EWKSLTYDEV345 ISFVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OE8 or .OE82 or .OE83 or :3OE8;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:53 or .A:67 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:141 or .A:146 or .A:148 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.014
TYR35
3.145
VAL38
3.439
ALA51
3.522
LYS53
3.568
ARG67
3.322
GLU71
2.854
LEU74
4.088
LEU75
3.702
MET78
4.312
VAL83
3.973
ILE84
3.651
LEU104
4.342
THR106
2.874
HIS107
3.300
|
|||||
| Ligand Name: N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of p38 alpha in complex with compound 77 (MCP41) | PDB:6SFJ | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [56] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGHRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 VATRWYRAPE192 IMLNWMHYNQ202 TVDIWSVGCI212 MAELLTGRTL 222 FPGTDHIDQL232 KLILRLVGTP242 GAELLKKISS252 ESARNYIQSL262 AQMPKMNFAN 272 VFIGANPLAV282 DLLEKMLVLD292 SDKRITAAQA302 LAHAYFAQYH312 DPDDEPVADP 322 YDQSFESRDL332 LIDEWKSLTY342 DEVISFVPPP352 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LBB or .LBB2 or .LBB3 or :3LBB;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:141 or .A:146 or .A:148 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.132
TYR35
3.086
VAL38
4.085
ALA51
3.570
VAL52
4.403
LYS53
3.637
GLU71
3.068
LEU74
3.892
LEU75
3.767
MET78
4.128
VAL83
4.164
ILE84
3.725
LEU104
3.803
VAL105
4.803
THR106
3.208
|
|||||
| Ligand Name: 1-(3-Tert-Butyl-1-Phenyl-1h-Pyrazol-5-Yl)-3-(2-{[3-(1-Methylethyl)[1,2,4]triazolo[4,3-A]pyridin-6-Yl]sulfanyl}benzyl)urea | Ligand Info | |||||
| Structure Description | triazolopyridine inhibitors of p38 kinase | PDB:2YIW | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [7] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNTDD 125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDCELK165 ILDFYVATRW 187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD227 HIDQLKLILR 237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA277 NPLAVDLLEK 287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSF327 ESRDLLIDEW 337 KSLTYDEVIS347 FVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YIW or .YIW2 or .YIW3 or :3YIW;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:141 or .A:146 or .A:148 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.659
VAL38
3.893
ALA51
3.549
VAL52
4.074
LYS53
3.501
ARG67
3.971
ARG70
4.131
GLU71
2.780
LEU74
3.680
LEU75
3.620
MET78
3.823
VAL83
4.358
ILE84
3.453
LEU104
3.435
VAL105
4.520
|
|||||
| Ligand Name: [3-Amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone | Ligand Info | |||||
| Structure Description | p38 kinase Crystal structure in complex with small molecule inhibitor | PDB:3HRB | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [59] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNNIVK 118 CQKLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 FGLARHTDDE178 MTGYVATRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT 218 GRTLFPGTDH228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM 268 NFANVFIGAN278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP 318 VADPYDQSFE328 SRDLLIDEWK338 SLTYDEVISF348 VPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I39 or .I392 or .I393 or :3I39;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.571
VAL38
3.564
ALA51
3.304
VAL52
4.024
LYS53
3.663
GLU71
4.658
LEU75
3.476
ILE84
4.002
LEU86
3.857
LEU104
3.084
VAL105
4.059
|
|||||
| Ligand Name: 8-(2,6-Dichlorophenyl)-4-(2,4-Difluorophenyl)-2-Piperidin-4-Yl-1,7-Naphthyridine 7-Oxide | Ligand Info | |||||
| Structure Description | p38 kinase Crystal structure in complex with small molecule inhibitor | PDB:3MW1 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [60] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNNIVK 118 CQKLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 FGLATDDEMT180 GYVATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR 220 TLFPGTDHID230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF 270 ANVFIGANPL280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA 320 DPYDQSFESR330 DLLIDEWKSL340 TYDEVISFVP350 PP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MIH or .MIH2 or .MIH3 or :3MIH;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.948
VAL38
3.538
ALA51
3.075
VAL52
3.860
LYS53
3.705
LEU75
3.643
ILE84
3.447
LEU86
4.392
LEU104
3.156
VAL105
4.515
THR106
3.076
|
|||||
| Ligand Name: 4-[5-(4-Fluoro-phenyl)-2-(4-methanesulfinyl-phenyl)-3H-imidazol-4-YL]-pyridine | Ligand Info | |||||
| Structure Description | Structural basis for kinase selectivity of three clinical p38alpha inhibitors | PDB:3ZS5 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [8] |
| PDB Sequence |
HSQERPTFYR
10 QELNKTIWEV20 PERYQNLSPV30 GSGAYGSVCA40 AFDTKTGLRV50 AVKKLSRPFQ 60 SIIHAKRTYR70 ELRLLKHMKH80 ENVIGLLDVF90 TPARSLEEFN100 DVYLVTHLMG 110 ADLNNIVKCQ120 KLTDDHVQFL130 IYQILRGLKY140 IHSADIIHRD150 LKPSNLAVNE 160 DCELKILDFG170 LATRWYRAPE192 IMLNWMHYNQ202 TVDIWSVGCI212 MAELLTGRTL 222 FPGTDHIDQL232 KLILRLVGTP242 GAELLKKISS252 ESARNYIQSL262 TQMPKMNFAN 272 VFIGANPLAV282 DLLEKMLVLD292 SDKRITAAQA302 LAHAYFAQYH312 DPDDEPVADP 322 YDQSFESRDL332 LIDEWKSLTY342 DEVISFVPPP352
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SB2 or .SB22 or .SB23 or :3SB2;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:169 or .A:170 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of p38alpha in complex with a reduced photoswitchable 2-Azothiazol-based Inhibitor (compound 31) | PDB:6HWT | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [61] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSAY35 GSVCAAFDTK45 TGLRVAVKKL55 SRPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVKCQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN155 LAVNEDCELK 165 ILDFGLARTR186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT 226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP266 KMNFANVFIG 276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS 326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GXH or .GXH2 or .GXH3 or :3GXH;style chemicals stick;color identity;select .A:28 or .A:30 or .A:31 or .A:32 or .A:36 or .A:38 or .A:40 or .A:49 or .A:51 or .A:52 or .A:53 or .A:75 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:169 or .A:170 or .A:171 or .A:172 or .A:173; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER28
4.486
VAL30
3.551
GLY31
3.698
SER32
3.739
GLY36
4.179
VAL38
3.702
ALA40
3.466
ARG49
3.933
ALA51
3.294
VAL52
4.445
LYS53
3.028
LEU75
4.476
LEU86
4.181
|
|||||
| Ligand Name: 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of p38alpha in complex with a photoswitchable 2-Azoimidazol-based Inhibitor (compound 3) | PDB:6HWV | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [61] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLATR186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT 226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP266 KMNFANVFIG 276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS 326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GEW or .GEW2 or .GEW3 or :3GEW;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:169 or .A:170 or .A:171 or .A:172; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.081
TYR35
3.627
VAL38
4.007
ALA51
3.339
VAL52
4.658
LYS53
3.154
GLU71
4.882
LEU75
4.243
ILE84
4.195
LEU86
3.915
LEU104
3.149
VAL105
3.110
|
|||||
| Ligand Name: 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1S,4S)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea | Ligand Info | |||||
| Structure Description | P38 alpha complex with AR117045 | PDB:6QDZ | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [62] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIL 122 TDDHVQFLIY132 QILRGLKYIH142 SADIIHRDLK152 PSNLAVNEDC162 ELKILDFGAT 185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG225 TDHIDQLKLI 235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI275 GANPLAVDLL 285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ325 SFESRDLLID 335 EWKSLTYDEV345 ISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HYK or .HYK2 or .HYK3 or :3HYK;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:141 or .A:146 or .A:148 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.685
VAL38
3.825
ALA51
3.563
VAL52
4.155
LYS53
3.549
ARG67
3.768
ARG70
4.023
GLU71
2.756
LEU74
3.666
LEU75
3.785
MET78
3.710
VAL83
4.048
ILE84
3.238
LEU104
3.482
VAL105
4.420
|
|||||
| Ligand Name: 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1S,4R)-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea | Ligand Info | |||||
| Structure Description | P38 alpha complex with AR117046 | PDB:6QE1 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [63] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNNIVK 118 LTDDHVQFLI131 YQILRGLKYI141 HSADIIHRDL151 KPSNLAVNED161 CELKILDFGA 184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP224 GTDHIDQLKL 234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF274 IGANPLAVDL 284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD324 QSFESRDLLI 334 DEWKSLTYDE344 VISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HYW or .HYW2 or .HYW3 or :3HYW;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:141 or .A:146 or .A:148 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.526
VAL38
3.804
ALA51
3.643
VAL52
4.365
LYS53
3.656
ARG67
3.667
ARG70
4.011
GLU71
2.836
LEU74
3.729
LEU75
3.778
MET78
3.689
VAL83
3.964
ILE84
3.350
LEU104
3.567
VAL105
4.484
THR106
3.502
|
|||||
| Ligand Name: Skepinone-L | Ligand Info | |||||
| Structure Description | Crystal structure of double-phosphorylated p38alpha with ATF2(83-102) | PDB:6ZQS | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [16] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMGVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE 215 LLTGRTLFPG225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM 265 PKMNFANVFI275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD 315 DEPVADPYDQ325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3FF or .3FF2 or .3FF3 or :33FF;style chemicals stick;color identity;select .A:29 or .A:30 or .A:31 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PRO29
4.689
VAL30
3.576
GLY31
3.003
TYR35
3.705
VAL38
3.677
ALA51
3.344
VAL52
3.758
LYS53
3.493
LEU75
4.880
ILE84
4.082
GLY85
4.782
LEU86
3.388
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(4-Fluorophenyl)-3-Oxo-6-Pyridin-4-Yl-N-[2-(Trifluoromethyl)benzyl]-2,3-Dihydropyridazine-4-Carboxamide | Ligand Info | |||||
| Structure Description | P38alpha bound to novel DFG-out compound PF-00416121 | PDB:3K3J | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [64] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGG36 SVCAAFDTKT46 GLRVAVKKLS56 RPFQSIIHAK 66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT106 HLMGADLNNI 116 KLTDDHVQFL130 IYQILRGLKY140 IHSADIIHRD150 LKPSNLAVNE160 DCELKILDFV 183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM213 AELLTGRTLF223 PGTDHIDQLK 233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT263 QMPKMNFANV273 FIGANPLAVD 283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD313 PDDEPVADPY323 DQSFESRDLL 333 IDEWKSLTYD343 EVISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F4C or .F4C2 or .F4C3 or :3F4C;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:141 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
3.259
ALA51
3.459
VAL52
4.847
LYS53
2.861
ARG67
3.802
ARG70
3.484
GLU71
3.022
LEU74
3.370
LEU75
3.931
MET78
4.418
VAL83
3.936
|
|||||
| Ligand Name: 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2) | PDB:6HWU | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [61] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NILTDDHVQF129 LIYQILRGLK139 YIHSADIIHR149 DLKPSNLAVN159 EDCELKILDF 169 GLVATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR220 TLFPGTDHID 230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF270 ANVFIGANPL 280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA320 DPYDQSFESR 330 DLLIDEWKSL340 TYDEVISFVP350 PPL
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GE5 or .GE52 or .GE53 or :3GE5;style chemicals stick;color identity;select .A:30 or .A:33 or .A:34 or .A:38 or .A:40 or .A:49 or .A:51 or .A:52 or .A:53 or .A:75 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:169 or .A:170 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.671
GLY33
3.303
ALA34
3.056
VAL38
3.926
ALA40
4.320
ARG49
4.996
ALA51
3.304
VAL52
4.480
LYS53
3.292
LEU75
4.594
LEU86
4.111
|
|||||
| Ligand Name: N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Phosphorylated p38 and MAPKAPK2 complex with inhibitor | PDB:6TCA | ||||
| Method | X-ray diffraction | Resolution | 3.70 Å | Mutation | No | [65] |
| PDB Sequence |
PTFYRQELNK
15 TIWEVPERYQ25 NLSPVGSGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNNIVK 118 CQKLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 FGLARHTDDE178 MGVATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR 220 TLFPGTDHID230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF 270 ANVFIGANPL280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA 320 DPYDQSFESR330 DLLIDEWKSL340 TYDEVISFVP350 PPLD
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .39G or .39G2 or .39G3 or :339G;style chemicals stick;color identity;select .B:30 or .B:33 or .B:38 or .B:51 or .B:52 or .B:53 or .B:71 or .B:75 or .B:84 or .B:104 or .B:105 or .B:106 or .B:107 or .B:108 or .B:109 or .B:110 or .B:111 or .B:112 or .B:157 or .B:167 or .B:168 or .B:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.948
GLY33
3.886
VAL38
4.700
ALA51
3.329
VAL52
4.499
LYS53
3.450
GLU71
3.290
LEU75
3.711
ILE84
3.722
LEU104
3.556
VAL105
4.022
|
|||||
| Ligand Name: N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl]-2-methyl-1-oxidopyridin-1-ium-4-carboxamide | Ligand Info | |||||
| Structure Description | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-b]pyridazine-based p38 MAP Kinase Inhibitors | PDB:5WJJ | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [66] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKSQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDSEL 164 KILDFGLARH174 TDDATRWYRA190 PEIMLNWHYN201 QTVDIWSVGC211 IMAELLTGRT 221 LFPGTDHIDQ231 LKLILRLVGT241 PGAELLKKIS251 SESARNYIQQ264 MPKMNFANVF 274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD 324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AQY or .AQY2 or .AQY3 or :3AQY;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:169 or .A:170 or .A:171 or .A:172 or .A:174; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.215
TYR35
3.438
VAL38
3.669
ALA51
3.275
VAL52
4.250
LYS53
2.894
LEU75
3.560
ILE84
4.408
GLY85
4.733
LEU86
3.828
LEU104
3.090
|
|||||
| Ligand Name: N-[4-Methyl-3-[6-(4-Methylpiperazin-1-Yl)-4-Oxidanylidene-Quinazolin-3-Yl]phenyl]-2-Morpholin-4-Yl-Pyridine-4-Carboxamide | Ligand Info | |||||
| Structure Description | P38ALPHA MAP KINASE BOUND TO CMPD 2 | PDB:4AA0 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [17] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLK 121 LTDDHVQFLI131 YQILRGLKYI141 HSADIIHRDL151 KPSNLAVNED161 CELKILDFGV 183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM213 AELLTGRTLF223 PGTDHIDQLK 233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT263 QMPKMNFANV273 FIGANPLAVD 283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD313 PDDEPVADPY323 DQSFESRDLL 333 IDEWKSLTYD343 EVISFVPPP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AA0 or .AA02 or .AA03 or :3AA0;style chemicals stick;color identity;select .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.691
GLY31
4.125
SER32
3.196
GLY33
3.890
ALA34
4.807
VAL38
3.573
ALA51
3.427
VAL52
4.456
LYS53
3.644
GLU71
2.965
LEU74
3.293
LEU75
3.635
MET78
3.769
VAL83
3.628
|
|||||
| Ligand Name: Thiocysteine | Ligand Info | |||||
| Structure Description | p38alpha MAP kinase bound to pyrazoloamine | PDB:2BAL | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [67] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDELK 165 ILDFGLAATR186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT 226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP266 KMNFANVFIG 276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS 326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPPL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSS or .CSS2 or .CSS3 or :3CSS;style chemicals stick;color identity;select .A:116 or .A:126 or .A:129 or .A:130 or .A:133 or .A:158 or .A:159 or .A:160 or .A:161 or .A:163 or .A:164; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [5-Amino-1-(4-fluorophenyl)-1H-pyrazol-4-YL][3-(piperidin-4-yloxy)phenyl]methanone | Ligand Info | |||||
| Structure Description | p38alpha MAP kinase bound to pyrazoloamine | PDB:2BAL | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [67] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDELK 165 ILDFGLAATR186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT 226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP266 KMNFANVFIG 276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS 326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PQA or .PQA2 or .PQA3 or :3PQA;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.062
VAL38
3.946
ALA51
3.429
VAL52
4.926
LYS53
3.518
GLU71
4.308
LEU75
3.436
ILE84
4.155
LEU104
3.153
VAL105
4.903
THR106
2.911
|
|||||
| Ligand Name: N-(3-{[7-Methoxy-6-(2-Pyrrolidin-1-Ylethoxy)quinazolin-4-Yl]amino}-4-Methylphenyl)-2-Morpholin-4-Ylisonicotinamide | Ligand Info | |||||
| Structure Description | p38alpha MAP kinase bound to MPAQ | PDB:2BAK | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [67] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDCELKIL 167 DFGVATRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG219 RTLFPGTDHI 229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLTQMPKMN269 FANVFIGANP 279 LAVDLLEKML289 VLDSDKRITA299 AQALAHAYFA309 QYHDPDDEPV319 ADPYDQSFES 329 RDLLIDEWKS339 LTYDEVISFV349 PPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AQZ or .AQZ2 or .AQZ3 or :3AQZ;style chemicals stick;color identity;select .A:30 or .A:31 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.045
GLY31
3.920
VAL38
3.788
ALA51
3.576
VAL52
4.203
LYS53
3.659
GLU71
2.800
LEU74
4.007
LEU75
3.696
MET78
3.320
VAL83
3.501
ILE84
3.707
LEU104
4.065
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-(3-Tert-Butyl-1-Phenyl-1h-Pyrazol-5-Yl)-3-(2,3-Dichlorophenyl)urea | Ligand Info | |||||
| Structure Description | p38alpha bound to pyrazolourea | PDB:2BAJ | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [67] |
| PDB Sequence |
HHHSQERPTF
8 YRQELIWEVP21 ERYQNLSPVG31 SGAYGSVCAA41 FDTKTGLRVA51 VKKLSRPFQS 61 IIHAKRTYRE71 LRLLKHMKHE81 NVIGLLDVFT91 PARSLEEFND101 VYLVTHLMGA 111 DLNDHVQFLI131 YQILRGLKYI141 HSADIIHRDL151 KPSNLAVNED161 CELKILDFGL 171 ARHTDDEMTG181 YVATRWYRAP191 EIMLNNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESR256 NYIQSLTQMP266 KMNFANVFIG 276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS 326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1PP or .1PP2 or .1PP3 or :31PP;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
4.227
ALA51
3.674
VAL52
3.860
LYS53
3.631
ARG67
3.433
ARG70
4.414
GLU71
3.005
LEU74
3.670
LEU75
3.765
MET78
3.956
VAL83
4.457
ILE84
3.594
|
|||||
| Ligand Name: N-[4-Methyl-3-[6-(4-Methylpiperazin-1-Yl)-4-Oxidanylidene-Quinazolin-3-Yl]phenyl]furan-3-Carboxamide | Ligand Info | |||||
| Structure Description | P38ALPHA MAP KINASE BOUND TO CMPD 22 | PDB:4AA4 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [17] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 FGLARHTDDE178 MTGYVATRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT 218 GRTLFPGTDH228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM 268 NFANVFIGAN278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP 318 VADPYDQSFE328 SRDLLIDEWK338 SLTYDEVISF348 VPPPLDQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QC0 or .QC02 or .QC03 or :3QC0;style chemicals stick;color identity;select .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.425
GLY31
3.803
SER32
3.225
GLY33
3.727
ALA34
4.609
VAL38
3.416
ALA51
3.590
VAL52
4.227
LYS53
3.576
GLU71
2.761
LEU74
4.073
LEU75
3.671
|
|||||
| Ligand Name: N-Isoxazol-3-Yl-4-Methyl-3-[6-(4-Methylpiperazin-1-Yl)-4-Oxo-Quinazolin-3-Yl]benzamide | Ligand Info | |||||
| Structure Description | P38ALPHA MAP KINASE BOUND TO CMPD 29 | PDB:4AAC | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [17] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NILTDDHVQF129 LIYQILRGLK139 YIHSADIIHR149 DLKPSNLAVN159 EDCELKILDF 169 GLARHTDDEM179 TGYVATRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG 219 RTLFPGTDHI229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLTQMPKMN 269 FANVFIGANP279 LAVDLLEKML289 VLDSDKRITA299 AQALAHAYFA309 QYHDPDDEPV 319 ADPYDQSFES329 RDLLIDEWKS339 LTYDEVISFV349 PPPLDQEEME359 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AAV or .AAV2 or .AAV3 or :3AAV;style chemicals stick;color identity;select .A:30 or .A:31 or .A:32 or .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.067
GLY31
3.621
SER32
3.031
GLY33
3.845
ALA34
4.603
VAL38
3.534
ALA51
3.585
VAL52
4.332
LYS53
3.733
GLU71
2.748
LEU74
3.648
LEU75
3.401
|
|||||
| Ligand Name: 1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione | Ligand Info | |||||
| Structure Description | P38 Alpha Map Kinase inhibitor based on heterobicyclic scaffolds | PDB:2QD9 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [68] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGAYG36 SVCAAFDTKT46 GLRVAVKKLS56 RPFQSIIHAK 66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT106 HLMGADLNNI 116 VKLTDDHVQF129 LIYQILRGLK139 YIHSADIIHR149 DLKPSNLAVN159 EDCELKILDF 169 GLARWYRAPE192 IMLNWMHYNQ202 TVDIWSVGCI212 MAELLTGRTL222 FPGTDHIDQL 232 KLILRLVGTP242 GAELLKKISS252 ESARNYIQSL262 TQMPKMNFAN272 VFIGANPLAV 282 DLLEKMLVLD292 SDKRITAAQA302 LAHAYFAQYH312 DPDDEPVADP322 YDQSFESRDL 332 LIDEWKSLTY342 DEVISFVPPP352
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LGF or .LGF2 or .LGF3 or :3LGF;style chemicals stick;color identity;select .A:30 or .A:33 or .A:34 or .A:38 or .A:49 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:154 or .A:155 or .A:156 or .A:157 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.457
GLY33
3.885
ALA34
4.676
VAL38
3.522
ARG49
4.568
ALA51
3.457
VAL52
3.916
LYS53
3.641
GLU71
4.411
LEU75
3.759
ILE84
4.074
GLY85
4.830
LEU86
3.802
LEU104
3.273
VAL105
3.871
|
|||||
| Ligand Name: 4-{[5-(Methoxycarbamoyl)-2-Methylphenyl]amino}-5-Methyl-N-[(1s)-1-Phenylethyl]pyrrolo[2,1-F][1,2,4]triazine-6-Carboxamide | Ligand Info | |||||
| Structure Description | Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11J | PDB:2RG6 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [69] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIV 117 KCQKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDCELKIL 167 DFGLARATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD 227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA 277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSF 327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .287 or .2872 or .2873 or :3287;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:167 or .A:168 or .A:169 or .A:171 or .A:193 or .A:194 or .A:195 or .A:196 or .A:197 or .A:229 or .A:254 or .A:255 or .A:258; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.057
VAL38
3.528
ALA51
3.513
VAL52
4.455
LYS53
3.720
GLU71
2.712
LEU74
4.975
LEU75
3.736
ILE84
3.358
LEU104
3.769
VAL105
4.663
THR106
3.296
HIS107
3.272
LEU108
3.504
MET109
2.707
GLY110
3.820
|
|||||
| Ligand Name: 5-(2-Chloro-4-Fluorophenyl)-1-(2,6-Dichlorophenyl)-7-[1-(1-Methylethyl)piperidin-4-Yl]-3,4-Dihydroquinazolin-2(1h)-One | Ligand Info | |||||
| Structure Description | The structure of p38alpha in complex with a dihydroquinazolinone | PDB:3GC7 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [70] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDSE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B45 or .B452 or .B453 or :3B45;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.959
TYR35
3.293
VAL38
3.608
ALA51
3.454
VAL52
3.637
LYS53
3.625
GLU71
4.906
LEU75
3.443
ILE84
3.709
LEU86
3.982
LEU104
3.364
|
|||||
| Ligand Name: 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of P38 alpha in complex with DP802 | PDB:3NNW | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [71] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EDD or .EDD2 or .EDD3 or :3EDD;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
4.381
ALA51
3.255
VAL52
3.921
LYS53
3.435
ARG67
3.472
ARG70
3.052
GLU71
2.970
LEU74
3.907
LEU75
3.684
MET78
3.737
VAL83
4.512
ILE84
3.595
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-Amino-Phenylamino-Dibenzosuberone | Ligand Info | |||||
| Structure Description | Human p38 MAP Kinase in Complex with 2-amino-phenylamino- dibenzosuberone | PDB:3ZYA | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [72] |
| PDB Sequence |
SHMLEMSQER
5 PTFYRQELNK15 TIWEVPERYQ25 NLSPVGSGAY35 GSVCAAFDTK45 TGLRVAVKKL 55 SRPFQSIIHA65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV 105 THLMGADLNN115 IVKCQKLTDD125 HVQFLIYQIL135 RGLKYIHSAD145 IIHRDLKPSN 155 LAVNEDCELK165 ILDFGLATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL 217 TGRTLFPGTD227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK 267 MNFANVFIGA277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE 317 PVADPYDQSF327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2A8 or .2A82 or .2A83 or :32A8;style chemicals stick;color identity;select .A:30 or .A:31 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.060
GLY31
4.930
TYR35
3.382
VAL38
4.377
ALA51
3.460
VAL52
4.769
LYS53
3.547
GLU71
4.940
LEU75
4.277
ILE84
3.949
LEU86
4.617
LEU104
3.607
|
|||||
| Ligand Name: 5-(2-Chlorophenyl)-N-[5-(Cyclopropylcarbamoyl)-2-Methylphenyl]thiophene-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 5-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-2-THIOPHENECARBOXAMIDE | PDB:4KIN | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [73] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 VKCQKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDCELKI 166 LDFGLARYVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP 224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF 274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD 324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1M8 or .1M82 or .1M83 or :31M8;style chemicals stick;color identity;select .A:30 or .A:33 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.631
GLY33
4.605
VAL38
3.875
ALA51
3.512
VAL52
4.442
LYS53
3.625
GLU71
2.819
LEU74
3.993
LEU75
3.564
ILE84
3.261
LEU104
3.569
VAL105
4.555
|
|||||
| Ligand Name: 2-(3-{(2-Chloro-4-Fluorophenyl)[1-(2-Chlorophenyl)-6-Oxo-1,6-Dihydropyridazin-3-Yl]amino}propyl)-1h-Isoindole-1,3(2h)-Dione | Ligand Info | |||||
| Structure Description | The structure of p38alpha in complex with an arylpyridazinone | PDB:2I0H | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [74] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDSE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .222 or .2222 or .2223 or :3222;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:154 or .A:157 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.589
TYR35
3.401
VAL38
3.549
ALA51
3.178
VAL52
3.803
LYS53
3.589
GLU71
4.634
LEU75
3.066
ILE84
3.559
LEU86
3.920
LEU104
3.182
VAL105
4.675
|
|||||
| Ligand Name: 4-[5-(3-Iodo-phenyl)-2-(4-methanesulfinyl-phenyl)-1H-imidazol-4-YL]-pyridine | Ligand Info | |||||
| Structure Description | HUMAN P38 MAP KINASE INHIBITOR COMPLEX | PDB:1IAN | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [75] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVTDDHVQF129 LIYQILRGLK139 YIHSADIIHR149 DLKPSNLAVN159 EDCELKILDF 169 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP224 GTDHIDQLKL 234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF274 IGANPLAVDL 284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD324 QSFESRDLLI 334 DEWKSLTYDE344 VISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D13 or .D132 or .D133 or :3D13;style chemicals stick;color identity;select .A:51 or .A:52 or .A:53 or .A:104 or .A:105 or .A:106 or .A:108 or .A:109 or .A:154 or .A:155 or .A:192 or .A:195 or .A:197 or .A:249 or .A:250 or .A:251 or .A:252 or .A:254 or .A:255 or .A:257 or .A:258 or .A:291 or .A:292 or .A:293; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA51
4.387
VAL52
4.243
LYS53
4.193
LEU104
4.924
VAL105
4.654
THR106
4.974
LEU108
3.581
MET109
3.702
SER154
4.549
ASN155
4.769
GLU192
4.365
LEU195
4.304
|
|||||
| Ligand Name: 4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide | Ligand Info | |||||
| Structure Description | P38 Alpha Map Kinase complexed with pyrrolotriazine inhibitor 7V | PDB:3MVM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [9] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNNIVK 118 CQKLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 FGLARHTTRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD 227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA 277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSF 327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .39P or .39P2 or .39P3 or :339P;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.780
VAL38
3.557
ALA51
3.409
VAL52
4.295
LYS53
3.624
GLU71
2.816
LEU74
3.530
LEU75
3.624
ILE84
3.179
LEU104
3.615
VAL105
4.685
THR106
3.319
|
|||||
| Ligand Name: 6((S)-3-Benzylpiperazin-1-YL)-3-(naphthalen-2-YL)-4-(pyridin-4-YL)pyrazine | Ligand Info | |||||
| Structure Description | Crystal Structure of p38 Alpha in Complex with a Selective Pyridazine Inhibitor | PDB:1YQJ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [76] |
| PDB Sequence |
HMLEMSQERP
6 TFYRQELNKT16 IWEVPERYQN26 LSPVGSGAYG36 SVCAAFDTKT46 GLRVAVKKLS 56 RPFQSIIHAK66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT 106 HLMGADLNNI116 VKCQKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL 156 AVNEDCELKI166 LDFGLARHTD176 DEMTGYVATR186 WYRAPEIMLN196 WMHYNQTVDI 206 WSVGCIMAEL216 LTGRTLFPGT226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR 256 NYIQSLTQMP266 KMNFANVFIG276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA 306 YFAQYHDPDD316 EPVADPYDQS326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6NP or .6NP2 or .6NP3 or :36NP;style chemicals stick;color identity;select .A:34 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:154 or .A:155 or .A:157 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA34
4.632
TYR35
3.379
VAL38
3.776
ALA51
3.470
VAL52
4.427
LYS53
3.223
LEU75
3.688
ILE84
3.609
GLY85
4.681
LEU86
3.860
LEU104
3.317
VAL105
3.497
THR106
3.696
|
|||||
| Ligand Name: 1-[2-(2-{[2-(Dimethylamino)ethyl]amino}-6-{2-[(1-Methylethyl)amino]-1,3-Thiazol-5-Yl}pyrimidin-4-Yl)benzyl]-3-Ethylurea | Ligand Info | |||||
| Structure Description | P38 Alpha kinase complexed with a 2-aminothiazol-5-yl-pyrimidine based inhibitor | PDB:3NWW | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [77] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLARH174 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP 224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF 274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD 324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3NW or .3NW2 or .3NW3 or :33NW;style chemicals stick;color identity;select .A:30 or .A:32 or .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:154 or .A:155 or .A:166 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.707
SER32
3.258
GLY33
3.498
ALA34
3.565
VAL38
3.793
ALA51
3.499
VAL52
4.762
LYS53
3.710
GLU71
2.995
LEU74
3.687
LEU75
3.512
ILE84
3.716
LEU86
4.649
LEU104
3.380
VAL105
3.963
|
|||||
| Ligand Name: 1-(2,6-Dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-YL-3,4-dihydroquinolin-2(1H)-one | Ligand Info | |||||
| Structure Description | The structure of p38 alpha in complex with a dihydroquinolinone | PDB:1OVE | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [78] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDSE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .358 or .3582 or .3583 or :3358;style chemicals stick;color identity;select .A:30 or .A:34 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:154 or .A:157 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.902
ALA34
3.719
TYR35
3.275
VAL38
3.567
ALA51
3.419
VAL52
4.298
LYS53
3.637
GLU71
4.461
LEU75
3.376
ILE84
3.956
LEU86
4.146
LEU104
3.112
|
|||||
| Ligand Name: 1-{3-Tert-Butyl-1-[4-(Hydroxymethyl)phenyl]-1h-Pyrazol-5-Yl}-3-Naphthalen-1-Ylurea | Ligand Info | |||||
| Structure Description | Crystal structure of P38 alpha in complex with DP437 | PDB:3NNV | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [71] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLARH174 TDDEMTGYVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA 214 ELLTGRTLFP224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ 264 MPKMNFANVF274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP 314 DDEPVADPYD324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .437 or .4372 or .4373 or :3437;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
4.205
ALA51
3.401
VAL52
4.252
LYS53
3.602
ARG67
3.493
ARG70
3.118
GLU71
2.754
LEU74
3.629
LEU75
3.791
MET78
3.864
VAL83
4.212
ILE84
3.418
|
|||||
| Ligand Name: N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridinone Inhibitor | PDB:3GFE | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [79] |
| PDB Sequence |
MSQERPTFYR
10 QELNKTIWEV20 PERYQNLSPV30 GSGAYGSVCA40 AFDTKTGLRV50 AVKKLSRPFQ 60 SIIHAKRTYR70 ELRLLKHMKH80 ENVIGLLDVF90 TPARSLEEFN100 DVYLVTHLMG 110 ADLNNIVKCQ120 KLTDDHVQFL130 IYQILRGLKY140 IHSADIIHRD150 LKPSNLAVNE 160 DCELKILDFG170 LARHTDDEMT180 GYVATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG 210 CIMAELLTGR220 TLFPGTDHID230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ 260 SLTQMPKMNF270 ANVFIGANPL280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ 310 YHDPDDEPVA320 DPYDQSFESR330 DLLIDEWKSL340 TYDEVISFVP350 PP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P37 or .P372 or .P373 or :3P37;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.541
VAL38
3.650
ALA51
3.505
VAL52
4.200
LYS53
3.681
GLU71
3.021
LEU74
4.112
LEU75
3.633
ILE84
3.470
LEU104
3.699
VAL105
4.886
THR106
2.985
|
|||||
| Ligand Name: 3-[3-(2-Chloro-6-Fluorophenyl)-5-Ethyl-6-Oxo-5,6-Dihydro[1,2,4]triazolo[4,3-B]pyridazin-7-Yl]-N-Cyclopropyl-4-Methylbenzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Triazolopyridazinone inhibitor | PDB:3U8W | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [80] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .09J or .09J2 or .09J3 or :309J;style chemicals stick;color identity;select .A:30 or .A:32 or .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:154 or .A:156 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.180
SER32
4.150
GLY33
3.930
ALA34
4.884
VAL38
3.903
ALA51
3.653
VAL52
4.766
LYS53
3.736
GLU71
2.848
LEU74
4.095
LEU75
3.841
ILE84
3.496
LEU104
4.621
THR106
3.389
|
|||||
| Ligand Name: 5-amino-N-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1-phenyl-1H-pyrazole-4-carboxamide | Ligand Info | |||||
| Structure Description | P38 Alpha kinase complexed with a 5-amino-pyrazole based inhibitor | PDB:3OCG | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | No | [81] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLTR186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT 226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP266 KMNFANVFIG 276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS 326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OCG or .OCG2 or .OCG3 or :3OCG;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168 or .A:169 or .A:170 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.055
VAL38
3.935
ALA51
3.433
VAL52
4.211
LYS53
3.547
GLU71
2.812
LEU74
4.022
LEU75
3.691
ILE84
3.335
LEU104
3.586
VAL105
4.801
THR106
3.034
|
|||||
| Ligand Name: 4-chloro-N-cyclopropyl-3-{[1-(2,6-difluorophenyl)-1H-pyrazolo[3,4-d]pyridazin-4-yl]amino}benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridazine Inhibitor | PDB:3ITZ | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [82] |
| PDB Sequence |
HMLEMSQERP
6 TFYRQELNKT16 IWEVPERYQN26 LSPVGSGAYG36 SVCAAFDTKT46 GLRVAVKKLS 56 RPFQSIIHAK66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT 106 HLMGADLNNI116 VKCQKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL 156 AVNEDCELKI166 LDFGLARHTD176 DEMTGYVATR186 WYRAPEIMLN196 WMHYNQTVDI 206 WSVGCIMAEL216 LTGRTLFPGT226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR 256 NYIQSLTQMP266 KMNFANVFIG276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA 306 YFAQYHDPDD316 EPVADPYDQS326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPPL |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P66 or .P662 or .P663 or :3P66;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.662
TYR35
3.422
VAL38
4.705
ALA51
3.482
VAL52
4.424
LYS53
3.664
GLU71
3.105
LEU74
4.051
LEU75
3.770
ILE84
3.482
LEU104
4.030
VAL105
4.984
|
|||||
| Ligand Name: 2-(2-Chlorophenyl)-N-[5-(Cyclopropylcarbamoyl)-2-Methylphenyl]-1,3-Thiazole-5-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 2-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-1,3-THIAZOLE-5-CARBOXAMIDE | PDB:4KIP | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [73] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLAAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1R9 or .1R92 or .1R93 or :31R9;style chemicals stick;color identity;select .A:30 or .A:33 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:154 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.036
GLY33
4.248
VAL38
3.812
ALA51
3.483
VAL52
4.373
LYS53
3.432
GLU71
2.927
LEU74
4.134
LEU75
4.036
ILE84
3.402
LEU104
3.707
VAL105
4.720
THR106
3.223
|
|||||
| Ligand Name: 3-[(6-Benzoyl-5-Methylpyrrolo[2,1-F][1,2,4]triazin-4-Yl)amino]-N-Cyclopropyl-4-Methylbenzamide | Ligand Info | |||||
| Structure Description | P38 alpha kinase complexed with a pyrazolo-triazine based inhibitor | PDB:3S4Q | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [83] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNNIVQ 120 KLTDDHVQFL130 IYQILRGLKY140 IHSADIIHRD150 LKPSNLAVNE160 DCELKILDFG 170 LAATRWYRAP191 EIMYNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT226 DHIDQLKLIL 236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP266 KMNFANVFIG276 ANPLAVDLLE 286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS326 FESRDLLIDE 336 WKSLTYDEVI346 SFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NK0 or .NK02 or .NK03 or :3NK0;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.938
VAL38
3.608
ALA51
3.821
VAL52
4.697
LYS53
3.523
GLU71
3.023
LEU74
4.088
LEU75
3.736
ILE84
3.253
LEU104
3.586
VAL105
4.855
THR106
3.448
HIS107
3.152
|
|||||
| Ligand Name: 1-(2,6-Dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-YL-3,4-dihydroquinazolin-2(1H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of p38 MAP kinase in complex with a dihydroquinazolinone inhibitor | PDB:1M7Q | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [84] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DQO or .DQO2 or .DQO3 or :3DQO;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:154 or .A:155 or .A:156 or .A:157 or .A:167 or .A:168 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.178
TYR35
3.405
VAL38
3.800
ALA51
3.514
VAL52
4.343
LYS53
3.617
LEU75
3.558
ILE84
4.287
LEU86
4.107
LEU104
3.175
VAL105
4.426
THR106
3.394
HIS107
2.877
|
|||||
| Ligand Name: 2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-thiophen-2-yl-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of P38 alpha in complex with DP1376 | PDB:3NNU | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [71] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLARH174 TDDEMTGYVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA 214 ELLTGRTLFP224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ 264 MPKMNFANVF274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP 314 DDEPVADPYD324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EDB or .EDB2 or .EDB3 or :3EDB;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:141 or .A:146 or .A:147 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
4.257
ALA51
3.340
VAL52
3.924
LYS53
3.557
ARG67
3.285
ARG70
3.195
GLU71
2.687
LEU74
3.889
LEU75
3.561
MET78
4.579
VAL83
3.725
ILE84
3.572
|
|||||
| Ligand Name: 5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide | Ligand Info | |||||
| Structure Description | Morpholino pyrrolotriazine P38 Alpha map kinase inhibitor compound 30 | PDB:3BV2 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [85] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLARA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP 224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF 274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD 324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P38 or .P382 or .P383 or :3P38;style chemicals stick;color identity;select .A:30 or .A:38 or .A:40 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170 or .A:171 or .A:173; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.789
VAL38
4.064
ALA40
4.533
ALA51
3.105
VAL52
4.015
LYS53
3.684
GLU71
2.772
LEU74
3.711
LEU75
3.564
MET78
4.336
VAL83
3.395
ILE84
3.503
LEU104
3.572
VAL105
4.374
THR106
3.184
HIS107
3.096
|
|||||
| Ligand Name: N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | Ligand Info | |||||
| Structure Description | P38 alpha kinase complexed with a pyrazolo-pyrimidine based inhibitor | PDB:3L8X | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [86] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVSVC39 AAFDTKTGLR49 VAVKKLSRPF59 QSIIHAKRTY 69 RELRLLKHMK79 HENVIGLLDV89 FTPARSLEEF99 NDVYLVTHLM109 GADLNNIVKQ 120 KLTDDHVQFL130 IYQILRGLKY140 IHSADIIHRD150 LKPSNLAVNE160 DCELKILDFG 170 LARATRWYRA190 PEIMNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT226 DHIDQLKLIL 236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP266 KMNFANVFIG276 ANPLAVDLLE 286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS326 FESRDLLIDE 336 WKSLTYDEVI346 SFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N4D or .N4D2 or .N4D3 or :3N4D;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL38
4.058
ALA51
3.829
VAL52
4.470
LYS53
3.456
GLU71
3.231
LEU75
3.459
ILE84
3.726
LEU104
3.971
VAL105
4.894
THR106
3.360
HIS107
3.563
|
|||||
| Ligand Name: N-Ethyl-4-{[5-(Methoxycarbamoyl)-2-Methylphenyl]amino}-5-Methylpyrrolo[2,1-F][1,2,4]triazine-6-Carboxamide | Ligand Info | |||||
| Structure Description | Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11B | PDB:2RG5 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [69] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVYGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIV 117 KCQKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDCELKIL 167 DFGLARTRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT218 GRTLFPGTDH 228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM268 NFANVFIGAN 278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP318 VADPYDQSFE 328 SRDLLIDEWK338 SLTYDEVISF348 VPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .279 or .2792 or .2793 or :3279;style chemicals stick;color identity;select .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:158 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR35
4.877
VAL38
3.602
ALA51
3.685
VAL52
4.515
LYS53
3.376
GLU71
2.914
LEU74
4.953
LEU75
3.492
ILE84
3.240
LEU104
3.906
VAL105
4.743
THR106
3.101
|
|||||
| Ligand Name: N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide | Ligand Info | |||||
| Structure Description | P38 alpha map kinase complexed with BMS-640994 | PDB:3BX5 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [87] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLARH174 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP 224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF 274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD 324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .304 or .3042 or .3043 or :3304;style chemicals stick;color identity;select .A:30 or .A:31 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:158 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.291
GLY31
4.871
TYR35
2.848
VAL38
4.474
ALA51
3.548
VAL52
4.251
LYS53
3.475
GLU71
2.792
LEU75
3.484
ILE84
3.311
LEU104
3.690
VAL105
4.769
THR106
3.000
|
|||||
| Ligand Name: 1-(2,6-Dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydro-4-pyridinyl)-3,4-dihydropyrido[3,2-D]pyrimidin-2(1H)-one | Ligand Info | |||||
| Structure Description | The structure of p38 alpha in complex with a dihydropyrido-pyrimidine inhibitor | PDB:1OUY | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [78] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .094 or .0942 or .0943 or :3094;style chemicals stick;color identity;select .A:30 or .A:31 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:154 or .A:156 or .A:157 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.825
GLY31
4.662
TYR35
3.080
VAL38
3.523
ALA51
3.467
VAL52
3.913
LYS53
3.601
GLU71
4.871
LEU75
4.104
ILE84
3.577
LEU86
3.592
LEU104
3.231
VAL105
3.347
|
|||||
| Ligand Name: 4-[5-[2-(1-Phenyl-ethylamino)-pyrimidin-4-YL]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-YL]-piperidine | Ligand Info | |||||
| Structure Description | The structure of p38 alpha in complex with a pyridinylimidazole inhibitor | PDB:1OUK | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [78] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .084 or .0842 or .0843 or :3084;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:154 or .A:155 or .A:167 or .A:168 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.164
TYR35
3.508
VAL38
3.563
ALA51
3.591
VAL52
3.874
LYS53
3.459
GLU71
3.470
LEU75
3.467
ILE84
3.576
LEU86
4.204
LEU104
3.413
VAL105
4.618
THR106
3.539
|
|||||
| Ligand Name: Ethyl 6-{[5-(Cyclopropylcarbamoyl)-2-Methylphenyl]carbamoyl}-1h-Indole-1-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with ETHYL 6-((5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)CARBAMOYL)-1H-INDOLE-1-CARBOXYLATE | PDB:4KIQ | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [73] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP 224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF 274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD 324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1RA or .1RA2 or .1RA3 or :31RA;style chemicals stick;color identity;select .A:30 or .A:31 or .A:32 or .A:33 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.629
GLY31
4.056
SER32
3.442
GLY33
3.575
VAL38
3.742
ALA51
3.521
VAL52
4.082
LYS53
3.542
GLU71
2.878
LEU74
3.952
LEU75
3.650
ILE84
3.395
LEU104
3.487
|
|||||
| Ligand Name: 4-(Trifluoromethyl)-3-[3-(Trifluoromethyl)phenyl]-1,7-Dihydro-6h-Pyrazolo[3,4-B]pyridin-6-One | Ligand Info | |||||
| Structure Description | p38-alpha complexed with Compound 10 | PDB:3NEW | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | Yes | [88] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDSELKI 166 LDFGLATRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT218 GRTLFPGTDH 228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM268 NFANVFIGAN 278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP318 VADPYDQSFE 328 SRDLLIDEWK338 SLTYDEVISF348 VPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3NE or .3NE2 or .3NE3 or :33NE;style chemicals stick;color identity;select .A:191 or .A:192 or .A:195 or .A:196 or .A:197 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:252 or .A:255 or .A:259 or .A:291 or .A:292 or .A:293 or .A:296; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide | Ligand Info | |||||
| Structure Description | Morpholino pyrrolotriazine P38 Alpha Map Kinase inhibitor compound 2 | PDB:3BV3 | ||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | No | [85] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLYVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP 224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF 274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD 324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P39 or .P392 or .P393 or :3P39;style chemicals stick;color identity;select .A:30 or .A:38 or .A:40 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.679
VAL38
3.450
ALA40
4.938
ALA51
3.202
VAL52
4.239
LYS53
3.298
GLU71
2.421
LEU74
4.443
LEU75
3.773
MET78
4.638
VAL83
3.608
ILE84
3.359
LEU104
3.563
VAL105
4.507
THR106
3.048
|
|||||
| Ligand Name: 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine | Ligand Info | |||||
| Structure Description | P38 ALPHA map kinase complexed with a benzothiazole based inhibitor | PDB:3C5U | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [89] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP 224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF 274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD 324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P41 or .P412 or .P413 or :3P41;style chemicals stick;color identity;select .A:30 or .A:31 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:167 or .A:168 or .A:191 or .A:192 or .A:194 or .A:195 or .A:197 or .A:228 or .A:229 or .A:232 or .A:242 or .A:246 or .A:249 or .A:250 or .A:254 or .A:255 or .A:258 or .A:259 or .A:291; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.377
GLY31
4.265
TYR35
3.328
VAL38
2.890
ALA51
3.501
VAL52
4.421
LYS53
3.310
GLU71
4.659
LEU75
3.310
ILE84
3.815
LEU86
4.860
LEU104
3.286
VAL105
3.733
THR106
3.538
HIS107
3.457
LEU108
3.152
MET109
2.721
GLY110
3.674
ALA111
3.478
ASP112
4.480
|
|||||
| Ligand Name: N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide | Ligand Info | |||||
| Structure Description | P38 complex with a phthalazine inhibitor | PDB:3DS6 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [90] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDVATRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG 219 RTLFPGTDHI229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLTQMPKMN 269 FANVFIGANP279 LAVDLLEKML289 VLDSDKRITA299 AQALAHAYFA309 QYHDPDDEPV 319 ADPYDQSFES329 RDLLIDEWKS339 LTYDEVISFV349 PPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A17 or .A172 or .A173 or :3A17;style chemicals stick;color identity;select .A:30 or .A:32 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:154 or .A:156 or .A:157 or .A:158 or .A:167 or .A:168 or .A:169 or .A:170 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
2.893
SER32
3.961
TYR35
2.654
VAL38
3.464
ALA51
3.241
VAL52
4.254
LYS53
2.886
GLU71
2.301
LEU74
3.430
LEU75
2.856
ILE84
2.924
LEU104
3.360
VAL105
4.768
THR106
2.789
HIS107
2.376
|
|||||
| Ligand Name: N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridinone Inhibitor. | PDB:3LHJ | ||||
| Method | X-ray diffraction | Resolution | 3.31 Å | Mutation | No | [91] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLMTG181 YVATRWYRAP191 EIMLNWMHYN201 QTVDIWSVGC211 IMAELLTGRT 221 LFPGTDHIDQ231 LKLILRLVGT241 PGAELLKKIS251 SESARNYIQS261 LTQMPKMNFA 271 NVFIGANPLA281 VDLLEKMLVL291 DSDKRITAAQ301 ALAHAYFAQY311 HDPDDEPVAD 321 PYDQSFESRD331 LLIDEWKSLT341 YDEVISFVPP351 P
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LHJ or .LHJ2 or .LHJ3 or :3LHJ;style chemicals stick;color identity;select .A:30 or .A:32 or .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.283
SER32
3.803
GLY33
4.074
ALA34
4.981
VAL38
3.522
ALA51
3.600
VAL52
4.394
LYS53
3.432
GLU71
3.305
LEU74
3.951
LEU75
3.760
ILE84
3.815
LEU104
4.436
|
|||||
| Ligand Name: N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide | Ligand Info | |||||
| Structure Description | P38 ALPHA MUTANT C162S IN COMPLEX WITH CMPD2 [N-(4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(trifluoromethyl)benzamide] | PDB:5MZ3 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [92] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDSE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8EN or .8EN2 or .8EN3 or :38EN;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.037
VAL38
3.565
ALA51
3.450
VAL52
4.233
LYS53
3.494
GLU71
2.885
LEU74
3.307
LEU75
3.661
MET78
4.076
VAL83
3.617
ILE84
3.557
LEU104
3.628
VAL105
4.814
|
|||||
| Ligand Name: 1-Ethyl-3-(2-{[3-(1-Methylethyl)[1,2,4]triazolo[4,3-A]pyridin-6-Yl]sulfanyl}benzyl)urea | Ligand Info | |||||
| Structure Description | Triazolopyridine Inhibitors of p38 | PDB:2YIX | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [7] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 D |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YIX or .YIX2 or .YIX3 or :3YIX;style chemicals stick;color identity;select .A:30 or .A:31 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169 or .A:171 or .A:173; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.606
GLY31
4.845
TYR35
3.705
VAL38
3.792
ALA51
3.856
VAL52
4.442
LYS53
3.538
GLU71
3.100
LEU74
3.524
LEU75
3.595
ILE84
3.081
LEU104
3.897
VAL105
4.816
THR106
3.504
|
|||||
| Ligand Name: (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline | Ligand Info | |||||
| Structure Description | p38alpha bound to novel DGF-out compound PF-00215955 | PDB:3K3I | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [64] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIKLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 FGVATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR220 TLFPGTDHID 230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF270 ANVFIGANPL 280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA320 DPYDQSFESR 330 DLLIDEWKSL340 TYDEVISFVP350 PP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JZJ or .JZJ2 or .JZJ3 or :3JZJ;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Fluoro-4-[4-(4-Fluorophenyl)-1h-Pyrazol-3-Yl]pyridine | Ligand Info | |||||
| Structure Description | p38alpha bound to novel DGF-out compound PF-00215955 | PDB:3K3I | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [64] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIKLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 FGVATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR220 TLFPGTDHID 230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF270 ANVFIGANPL 280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA320 DPYDQSFESR 330 DLLIDEWKSL340 TYDEVISFVP350 PP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I46 or .I462 or .I463 or :3I46;style chemicals stick;color identity;select .A:22 or .A:23 or .A:25 or .A:44 or .A:191 or .A:192 or .A:195 or .A:197 or .A:232 or .A:236 or .A:242 or .A:246 or .A:249 or .A:250 or .A:251 or .A:259 or .A:291 or .A:292 or .A:293 or .A:296; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-(3-Tert-Butyl[1,2,4]triazolo[4,3-A]pyridin-7-Yl)-N-Cyclopropyl-4-Methylbenzamide | Ligand Info | |||||
| Structure Description | p38 kinase crystal structure in complex with small molecule inhibitor | PDB:3S3I | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [93] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CQ0 or .CQ02 or .CQ03 or :3CQ0;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:154 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.767
VAL38
4.183
ALA51
3.483
VAL52
4.301
LYS53
3.443
GLU71
2.968
LEU74
4.109
LEU75
3.592
ILE84
3.564
LEU104
4.115
THR106
3.377
HIS107
4.126
|
|||||
| Ligand Name: N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of P38 kinase in complex with a pyrrole-2-carboxamide inhibitor | PDB:3MPT | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [94] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLHT175 DDEMTGYVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE 215 LLTGRTLFPG225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM 265 PKMNFANVFI275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD 315 DEPVADPYDQ325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1GK or .1GK2 or .1GK3 or :31GK;style chemicals stick;color identity;select .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY33
4.420
ALA34
4.956
VAL38
4.416
ALA51
3.934
VAL52
4.877
LYS53
3.441
GLU71
4.134
LEU75
3.894
ILE84
4.208
LEU104
3.780
VAL105
4.903
|
|||||
| Ligand Name: 4-Methyl-N-(3-Morpholin-4-Ylphenyl)-3-(3-Piperidin-4-Yl-1,2-Benzisoxazol-6-Yl)benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of P38 Kinase in Complex with A Biaryl Amide Inhibitor | PDB:3E93 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [95] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDEL 164 KILDFGLTDD177 EMTGYVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL 217 TGRTLFPGTD227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK 267 MNFANVFIGA277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE 317 PVADPYDQSF327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPPL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .19B or .19B2 or .19B3 or :319B;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:141 or .A:146 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.877
VAL38
3.759
ALA51
3.450
VAL52
4.370
LYS53
3.574
GLU71
2.873
LEU74
3.763
LEU75
3.595
MET78
4.954
VAL83
3.774
ILE84
3.754
LEU104
3.968
|
|||||
| Ligand Name: N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of P38 Kinase in Complex with A Biaryl Amide Inhibitor | PDB:3E92 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [95] |
| PDB Sequence |
QERPTFYRQE
12 LNKTIWEVPE22 RYQNLSPVGS32 GAYGSVCAAF42 DTKTGLRVAV52 KKLSRPFQSI 62 IHAKRTYREL72 RLLKHMKHEN82 VIGLLDVFTP92 ARSLEEFNDV102 YLVTHLMGAD 112 LNNIVKCQKL122 TDDHVQFLIY132 QILRGLKYIH142 SADIIHRDLK152 PSNLAVNEDE 163 LKILDFGLAH174 TDDEMTGYVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA 214 ELLTGRTLFP224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ 264 MPKMNFANVF274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP 314 DDEPVADPYD324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G6A or .G6A2 or .G6A3 or :3G6A;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.980
TYR35
3.663
VAL38
4.072
ALA51
3.654
VAL52
4.407
LYS53
3.872
GLU71
2.932
LEU74
4.188
LEU75
3.668
ILE84
3.590
LEU104
4.286
THR106
3.017
|
|||||
| Ligand Name: 6-(2,4-Difluorophenoxy)-8-Methyl-2-{[(1s)-1-Methyl-2-(2h-Tetrazol-2-Yl)ethyl]amino}pyrido[2,3-D]pyrimidin-7(8h)-One | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with 6-(2,4-Difluoro-phenoxy)-8-methyl-2-((S)-1-methyl-2-tetrazol-2-yl-ethylamino)-8H-pyrido[2,3-d]pyrimidin-7-one | PDB:3FMK | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [96] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLTD176 DEMTGYVATR186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL 216 LTGRTLFPGT226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP 266 KMNFANVFIG276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD 316 EPVADPYDQS326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FMK or .FMK2 or .FMK3 or :3FMK;style chemicals stick;color identity;select .A:30 or .A:32 or .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:154 or .A:156 or .A:157 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.746
SER32
3.719
GLY33
3.367
ALA34
4.378
VAL38
3.504
ALA51
3.355
VAL52
4.123
LYS53
3.374
GLU71
4.750
LEU75
3.782
ILE84
3.833
GLY85
4.439
LEU86
3.523
LEU104
3.267
|
|||||
| Ligand Name: 6-(2,4-Difluorophenoxy)-3-(2-Methylphenyl)-1h-Pyrazolo[3,4-D]pyrimidine | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with RO5634 | PDB:3FL4 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [97] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLPFQSIIHA 65 KRTYRELRLL75 KHMKHENVIG85 LLDVFTPARS95 LEEFNDVYLV105 THLMGADLNN 115 IVLTDDHVQF129 LIYQILRGLK139 YIHSADIIHR149 DLKPSNLAVN159 EDCELKILDF 169 GTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM213 AELLTGRTLF 223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT263 QMPKMNFANV 273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD313 PDDEPVADPY 323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FL4 or .FL42 or .FL43 or :3FL4;style chemicals stick;color identity;select .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:154 or .A:157 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR35
3.078
VAL38
3.361
ALA51
3.383
VAL52
3.954
LYS53
3.515
LEU75
4.057
ILE84
3.901
GLY85
4.633
LEU86
3.540
LEU104
3.231
VAL105
3.331
|
|||||
| Ligand Name: 6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with 6-(2,4-difluoro-phenoxy)-2-isopropylamino-8-methyl-8h-pyrido[2,3-d]pyrimidin-7-one | PDB:3FLY | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [98] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLHT175 DDEMTGYVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE 215 LLTGRTLFPG225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM 265 PKMNFANVFI275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD 315 DEPVADPYDQ325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FLY or .FLY2 or .FLY3 or :3FLY;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:88 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER32
4.218
GLY33
3.324
ALA34
4.260
VAL38
3.355
ALA51
3.639
VAL52
4.194
LYS53
3.405
GLU71
4.839
LEU75
3.701
ILE84
3.351
GLY85
4.799
LEU86
3.355
ASP88
4.939
|
|||||
| Ligand Name: 6-(2,4-Difluorophenoxy)-8-Methyl-2-{[(1r)-1-Methyl-2-(2h-Tetrazol-2-Yl)ethyl]amino}pyrido[2,3-D]pyrimidin-7(8h)-One | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with 6-(2,4-Difluoro-phenoxy)-8-methyl-2-((R)-1-methyl-2-tetrazol-2-yl-ethylamino)-8H-pyrido[2,3-d]pyrimidin-7-one | PDB:3FMH | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [99] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLHT175 DDEMTGYVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE 215 LLTGRTLFPG225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM 265 PKMNFANVFI275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD 315 DEPVADPYDQ325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .533 or .5332 or .5333 or :3533;style chemicals stick;color identity;select .A:30 or .A:32 or .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.002
SER32
4.270
GLY33
3.315
ALA34
4.362
VAL38
3.380
ALA51
3.568
VAL52
4.062
LYS53
3.434
GLU71
4.739
LEU75
3.882
ILE84
4.941
GLY85
4.668
LEU86
3.465
|
|||||
| Ligand Name: 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with 6-(2,4-difluoro-phenoxy)-2-((s)-2-methanesulfonyl-1-methyl-ethylamino)-8-methyl-8h-pyrido[2,3-d]pyrimidin | PDB:3FLQ | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [100] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIV 117 KCQKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDCELKIL 167 DFGLARHTDD177 EMTGYVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL 217 TGRTLFPGTD227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK 267 MNFANVFIGA277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE 317 PVADPYDQSF327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .891 or .8912 or .8913 or :3891;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.815
VAL38
3.200
ALA51
3.427
VAL52
3.866
LYS53
3.387
GLU71
4.683
LEU75
3.823
ILE84
3.555
GLY85
4.945
LEU86
3.341
LEU104
3.335
|
|||||
| Ligand Name: 6-(2,4-Difluorophenoxy)-N-(Tetrahydro-2h-Pyran-4-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Amine | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with RO2530 | PDB:3FMN | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [101] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIV 117 KCQKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDCELKIL 167 DFGTDDEMTG181 YVATRWYRAP191 EIMLNWMHYN201 QTVDIWSVGC211 IMAELLTGRT 221 LFPGTDHIDQ231 LKLILRLVGT241 PGAELLKKIS251 SESARNYIQS261 LTQMPKMNFA 271 NVFIGANPLA281 VDLLEKMLVL291 DSDKRITAAQ301 ALAHAYFAQY311 HDPDDEPVAD 321 PYDQSFESRD331 LLIDEWKSLT341 YDEVISFVPP351 P
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .530 or .5302 or .5303 or :3530;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.954
VAL38
3.401
ALA51
3.426
VAL52
3.793
LYS53
3.400
LEU75
4.031
ILE84
3.869
GLY85
4.653
LEU86
3.512
LEU104
3.307
VAL105
3.454
|
|||||
| Ligand Name: N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfonyl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-triazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Structure of MAP kinase p38 in complex with a 1-o-tolyl-1,2,3-triazole-4-carboxamide | PDB:3CTQ | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [102] |
| PDB Sequence |
RPTFYRQELA
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGHRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCAKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGVATR186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT 226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLAQMP266 KMNFANVFIG 276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS 326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .337 or .3372 or .3373 or :3337;style chemicals stick;color identity;select .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:67 or .A:70 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:146 or .A:148 or .A:154 or .A:156 or .A:157 or .A:166 or .A:167 or .A:168 or .A:169 or .A:170; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR35
3.387
VAL38
3.793
ALA51
3.609
VAL52
4.522
LYS53
3.353
ARG67
4.254
ARG70
3.409
GLU71
2.776
LEU74
3.743
LEU75
3.597
MET78
3.423
VAL83
4.084
ILE84
3.656
LEU104
3.720
VAL105
4.870
THR106
3.404
HIS107
3.679
|
|||||
| Ligand Name: 3-(2-Chlorophenyl)-6-(2-Fluorophenoxy)-2h-Indazole | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with RO3668 | PDB:3FKO | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [103] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSKPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVQKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDCELKI 166 LDFGLTDDEM179 TGYVATRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG 219 RTLFPGTDHI229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLTQMPKMN 269 FANVFIGANP279 LAVDLLEKML289 VLDSDKRITA299 AQALAHAYFA309 QYHDPDDEPV 319 ADPYDQSFES329 RDLLIDEWKS339 LTYDEVISFV349 PPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FKO or .FKO2 or .FKO3 or :3FKO;style chemicals stick;color identity;select .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with RO6257 | PDB:3FSK | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [104] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFDDEMT180 GYVATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR 220 TLFPGTDHID230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF 270 ANVFIGANPL280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA 320 DPYDQSFESR330 DLLIDEWKSL340 TYDEVISFVP350 PP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RO6 or .RO62 or .RO63 or :3RO6;style chemicals stick;color identity;select .A:30 or .A:32 or .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.328
SER32
4.888
GLY33
3.871
ALA34
4.585
VAL38
3.621
ALA51
3.568
VAL52
4.087
LYS53
3.587
GLU71
3.546
LEU75
3.349
ILE84
4.397
|
|||||
| Ligand Name: 3-[2-Chloro-5-(Methylsulfonyl)phenyl]-6-(2,4-Difluorophenoxy)-1h-Pyrazolo[3,4-D]pyrimidine | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with RO7125 | PDB:3FKN | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [105] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGHTD176 DEMTGYVATR186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL 216 LTGRTLFPGT226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP 266 KMNFANVFIG276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD 316 EPVADPYDQS326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FKN or .FKN2 or .FKN3 or :3FKN;style chemicals stick;color identity;select .A:30 or .A:31 or .A:35 or .A:38 or .A:40 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.477
GLY31
4.956
TYR35
3.031
VAL38
3.472
ALA40
4.685
ALA51
3.366
VAL52
4.042
LYS53
3.401
LEU75
3.824
ILE84
3.821
GLY85
4.593
LEU86
3.449
|
|||||
| Ligand Name: 4-(5-Methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with 4-(5-Methyl-3-phenyl-isoxazol-4-yl)-pyrimidin-2-ylamine | PDB:3FMJ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [106] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGYG36 SVCAAFDTKT46 GLRVAVKKLS56 RPFQSIIHAK 66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT106 HLMGADLNNI 116 VKCQKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL156 AVNEDCELKI 166 LDFGRHTDDE178 MTGYVATRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT 218 GRTLFPGTDH228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM 268 NFANVFIGAN278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP 318 VADPYDQSFE328 SRDLLIDEWK338 SLTYDEVISF348 VPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FMJ or .FMJ2 or .FMJ3 or :3FMJ;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(2,4-Difluorophenoxy)-N-[(1r)-1-Methyl-2-(Methylsulfonyl)ethyl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Amine | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with RO6226 | PDB:3FMM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [107] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLTD176 DEMTGYVATR186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL 216 LTGRTLFPGT226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP 266 KMNFANVFIG276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD 316 EPVADPYDQS326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XI2 or .XI22 or .XI23 or :3XI2;style chemicals stick;color identity;select .A:30 or .A:31 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.557
GLY31
3.601
TYR35
2.973
VAL38
3.424
ALA51
3.425
VAL52
3.925
LYS53
3.438
LEU75
3.927
ILE84
3.760
GLY85
4.507
LEU86
3.392
|
|||||
| Ligand Name: N-Cyclopropyl-4-Methyl-3-[8-Methyl-7-Oxo-2-(Tetrahydro-2h-Pyran-4-Ylamino)-7,8-Dihydropyrido[2,3-D]pyrimidin-6-Yl]benzamide | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with RO9552 | PDB:3FKL | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [108] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAE178 MTGYVATRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT 218 GRTLFPGTDH228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM 268 NFANVFIGAN278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP 318 VADPYDQSFE328 SRDLLIDEWK338 SLTYDEVISF348 VPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FKL or .FKL2 or .FKL3 or :3FKL;style chemicals stick;color identity;select .A:30 or .A:32 or .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.894
SER32
3.795
GLY33
3.687
ALA34
4.639
VAL38
3.574
ALA51
3.555
VAL52
4.517
LYS53
3.618
GLU71
3.011
LEU74
4.194
LEU75
3.878
ILE84
3.384
LEU104
4.000
|
|||||
| Ligand Name: 3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with 3-(2,6-Dichloro-phenyl)-7-[4-(2-diethylamino-ethoxy)-phenylamino]-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one | PDB:3FSF | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [109] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSVC39 AAFDTKTGLR49 VAVKKLSRPF59 QSIIHAKRTY 69 RELRLLKHMK79 HENVIGLLDV89 FTPARSLEEF99 NDVYLVTHLM109 GADLNNIVKC 119 QKLTDDHVQF129 LIYQILRGLK139 YIHSADIIHR149 DLKPSNLAVN159 EDCELKILDF 169 GHTDDEMTGY182 VATRWYRAPE192 IMLNWMHYNQ202 TVDIWSVGCI212 MAELLTGRTL 222 FPGTDHIDQL232 KLILRLVGTP242 GAELLKKISS252 ESARNYIQSL262 TQMPKMNFAN 272 VFIGANPLAV282 DLLEKMLVLD292 SDKRITAAQA302 LAHAYFAQYH312 DPDDEPVADP 322 YDQSFESRDL332 LIDEWKSLTY342 DEVISFVPPP352
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FSS or .FSS2 or .FSS3 or :3FSS;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(4-Fluorophenyl)-1-hydroxy-2-(pyridin-4-YL)-1H-pyrrolo[3,2-B]pyridine | Ligand Info | |||||
| Structure Description | P38 MITOGEN-ACTIVATED KINASE IN COMPLEX WITH 4-AZAINDOLE INHIBITOR | PDB:1OZ1 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [110] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 FGLARHTDDE178 MTGYVATRWY188 RAPEIMLNWM198 HYNQTVDIWS208 VGCIMAELLT 218 GRTLFPGTDH228 IDQLKLILRL238 VGTPGAELLK248 KISSESARNY258 IQSLTQMPKM 268 NFANVFIGAN278 PLAVDLLEKM288 LVLDSDKRIT298 AAQALAHAYF308 AQYHDPDDEP 318 VADPYDQSFE328 SRDLLIDEWK338 SLTYDEVISF348 VPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FPH or .FPH2 or .FPH3 or :3FPH;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:167 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(2,4-Difluorophenoxy)-N-[(1s)-1-Methyl-2-(Methylsulfonyl)ethyl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Amine | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with RO6224 | PDB:3FML | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [111] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVSVC39 AAFDTKTGLR49 VAVKKLSRPF59 QSIIHAKRTY 69 RELRLLKHMK79 HENVIGLLDV89 FTPARSLEEF99 NDVYLVTHLM109 GADLNNIVKC 119 QKLTDDHVQF129 LIYQILRGLK139 YIHSADIIHR149 DLKPSNLAVN159 EDCELKILDF 169 LARHTDDEMT180 GYVATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR 220 TLFPGTDHID230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF 270 ANVFIGANPL280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA 320 DPYDQSFESR330 DLLIDEWKSL340 TYDEVISFVP350 PP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FML or .FML2 or .FML3 or :3FML;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:154 or .A:157 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.093
VAL38
3.453
ALA51
3.338
VAL52
3.838
LYS53
3.300
GLU71
4.777
LEU75
3.985
ILE84
3.499
GLY85
4.840
LEU86
3.341
LEU104
3.190
VAL105
3.468
|
|||||
| Ligand Name: (2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with RO4499 | PDB:3FI4 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [112] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSKPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIDDHVQFL130 IYQILRGLKY140 IHSADIIHRD150 LKPSNLAVNE160 DCELKILDFG 170 LTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM213 AELLTGRTLF 223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT263 QMPKMNFANV 273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD313 PDDEPVADPY 323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FI4 or .FI42 or .FI43 or :3FI4;style chemicals stick;color identity;select .A:30 or .A:32 or .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:154 or .A:155 or .A:157 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.312
SER32
3.740
GLY33
3.624
ALA34
4.090
VAL38
3.613
ALA51
3.325
VAL52
3.769
LYS53
3.364
GLU71
4.743
LEU75
3.808
ILE84
4.052
GLY85
4.512
LEU86
3.345
LEU104
3.219
|
|||||
| Ligand Name: 8-Methyl-6-Phenoxy-2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrido[2,3-D]pyrimidin-7(8h)-One | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex WITH 8-Methyl-6-phenoxy-2-(tetrahydro-pyran-4-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one | PDB:3FLZ | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [113] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLHT175 DDEMTGYVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE 215 LLTGRTLFPG225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM 265 PKMNFANVFI275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD 315 DEPVADPYDQ325 SFESRDLLID335 EWKSLTYDEV345 ISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FLZ or .FLZ2 or .FLZ3 or :3FLZ;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER32
4.541
GLY33
3.673
ALA34
4.395
VAL38
4.198
ALA51
3.498
VAL52
4.593
LYS53
3.596
GLU71
4.821
LEU75
3.814
ILE84
3.726
LEU86
4.739
LEU104
3.434
|
|||||
| Ligand Name: 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one | Ligand Info | |||||
| Structure Description | P38 kinase crystal structure in complex with 6-(2,4-Difluoro-phenoxy)-2-((R)-2-methanesulfonyl-1-methyl-ethylamino)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one | PDB:3FLS | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [114] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIV 117 KCQKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDCELKIL 167 DFGLHTDDEM179 TGYVATRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG 219 RTLFPGTDHI229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLTQMPKMN 269 FANVFIGANP279 LAVDLLEKML289 VLDSDKRITA299 AQALAHAYFA309 QYHDPDDEPV 319 ADPYDQSFES329 RDLLIDEWKS339 LTYDEVISFV349 PPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FLS or .FLS2 or .FLS3 or :3FLS;style chemicals stick;color identity;select .A:30 or .A:32 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N~2~-{4-[6-(3,4-Dihydroquinolin-1(2h)-Ylcarbonyl)-1h-Benzimidazol-1-Yl]-6-Ethoxy-1,3,5-Triazin-2-Yl}-3-(2,2-Dimethyl-4h-1,3-Benzodioxin-6-Yl)-N-Methyl-L-Alaninamide | Ligand Info | |||||
| Structure Description | THE COMPLEX STRUCTURE OF THE MAP KINASE P38/Compound 14b | PDB:3HA8 | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | No | [115] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFDEMT180 GYVATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR 220 TLFPGTDHID230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF 270 ANVFIGANPL280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA 320 DPYDQSFESR330 DLLIDEWKSL340 TYDEVISFVP350 PP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5JZ or .5JZ2 or .5JZ3 or :35JZ;style chemicals stick;color identity;select .A:30 or .A:31 or .A:32 or .A:33 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.310
GLY31
3.338
SER32
4.808
GLY33
4.341
VAL38
3.833
ALA51
3.376
VAL52
3.904
LYS53
3.506
GLU71
4.714
LEU75
4.117
ILE84
3.816
LEU86
4.423
LEU104
3.174
VAL105
3.929
|
|||||
| Ligand Name: 3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol | Ligand Info | |||||
| Structure Description | The structure of p38 alpha in complex with a triazol inhibitor | PDB:5XYY | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [116] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLAR173 HTDDEMTGYV183 ATRWYRAPEI193 MLNWMHYNQT203 VDIWSVGCIM 213 AELLTGRTLF223 PGTDHIDQLK233 LILRLVGTPG243 AELLKKISSE253 SARNYIQSLT 263 QMPKMNFANV273 FIGANPLAVD283 LLEKMLVLDS293 DKRITAAQAL303 AHAYFAQYHD 313 PDDEPVADPY323 DQSFESRDLL333 IDEWKSLTYD343 EVISFVPPPL353 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P0F or .P0F2 or .P0F3 or :3P0F;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:154 or .A:157 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)-6-({2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}amino)pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | Structure of human p38alpha with N-[4-methyl-3-(6-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}pyridine-3-amido)phenyl]-2-(morpholin-4-yl)pyridine-4-carboxamide | PDB:3KQ7 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [117] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLARH174 TDDEMTGYVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA 214 ELLTGRTLFP224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ 264 MPKMNFANVF274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP 314 DDEPVADPYD324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KQ7 or .KQ72 or .KQ73 or :3KQ7;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:78 or .A:83 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:141 or .A:146 or .A:147 or .A:148 or .A:166 or .A:167 or .A:168 or .A:169; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
4.043
VAL38
3.763
ALA51
3.235
VAL52
4.116
LYS53
3.584
GLU71
2.937
LEU74
3.817
LEU75
3.538
MET78
3.733
VAL83
3.672
ILE84
3.500
LEU104
3.593
VAL105
4.487
THR106
3.019
HIS107
3.840
|
|||||
| Ligand Name: N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine | Ligand Info | |||||
| Structure Description | The structure of p38 alpha in complex with a triazol inhibitor | PDB:5XYX | ||||
| Method | X-ray diffraction | Resolution | 2.61 Å | Mutation | No | [116] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVSVC39 AAFDTKTGLR49 VAVKKLSRPF59 QSIIHAKRTY 69 RELRLLKHMK79 HENVIGLLDV89 FTPARSLEEF99 NDVYLVTHLM109 GADLNNIVLT 123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE163 LKILDFGHTD 176 DEMTGYVATR186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT 226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP266 KMNFANVFIG 276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS 326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FTZ or .FTZ2 or .FTZ3 or :3FTZ;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N,N-Dimethyl-6-(Naphthalen-1-Yl)-5-(Pyridin-4-Yl)pyridazin-3-Amine | Ligand Info | |||||
| Structure Description | Human P38 alpha MAPK In Complex With a Novel and Selective Small Molecule Inhibitor | PDB:4F9Y | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [25] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLAVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP 224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF 274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD 324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LM3 or .LM32 or .LM33 or :3LM3;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:154 or .A:155 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N,N-Dimethyl-6-(Naphthalen-2-Yl)-5-(Pyridin-4-Yl)pyridazin-3-Amine | Ligand Info | |||||
| Structure Description | Human P38alpha MAPK in Complex with a Novel and Selective Small Molecule Inhibitor | PDB:4F9W | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [25] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFGLATR186 WYRAPEIMLN196 WMHYNQTVDI206 WSVGCIMAEL216 LTGRTLFPGT 226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR256 NYIQSLTQMP266 KMNFANVFIG 276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA306 YFAQYHDPDD316 EPVADPYDQS 326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LM4 or .LM42 or .LM43 or :3LM4;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:154 or .A:155 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(4-Methylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)pyridazine | Ligand Info | |||||
| Structure Description | Crystal structure of p38 alpha MAP kinase in complex with a novel isoform selective drug candidate | PDB:4R3C | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [26] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDEL 164 KILDFVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL217 TGRTLFPGTD 227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK267 MNFANVFIGA 277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE317 PVADPYDQSF 327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3GF or .3GF2 or .3GF3 or :33GF;style chemicals stick;color identity;select .A:7 or .A:22 or .A:23 or .A:25 or .A:30 or .A:38 or .A:42 or .A:44 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:112 or .A:154 or .A:155 or .A:167 or .A:168; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR7
3.802
GLU22
3.369
ARG23
3.688
GLN25
3.943
VAL30
4.740
VAL38
3.762
PHE42
4.902
THR44
3.304
ALA51
3.627
VAL52
4.349
LYS53
3.649
LEU75
3.732
ILE84
4.044
|
|||||
| Ligand Name: 3-Phenyl-4-(Pyridin-4-Yl)-6-[4-(Pyrimidin-2-Yl)piperazin-1-Yl]pyridazine | Ligand Info | |||||
| Structure Description | Human p38 alpha MAPK in complex with a pyridazine based inhibitor | PDB:4EWQ | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [118] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILDFARHTD176 DEMGYVATRW187 YRAPEIMLNW197 MHYNQTVDIW207 SVGCIMAELL 217 TGRTLFPGTD227 HIDQLKLILR237 LVGTPGAELL247 KKISSESARN257 YIQSLTQMPK 267 MNFANVFIGA277 NPLAVDLLEK287 MLVLDSDKRI297 TAAQALAHAY307 FAQYHDPDDE 317 PVADPYDQSF327 ESRDLLIDEW337 KSLTYDEVIS347 FVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MWL or .MWL2 or .MWL3 or :3MWL;style chemicals stick;color identity;select .A:7 or .A:22 or .A:23 or .A:25 or .A:35 or .A:38 or .A:44 or .A:45 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:152 or .A:154 or .A:155 or .A:167 or .A:168; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR7
3.628
GLU22
3.391
ARG23
3.503
GLN25
4.119
TYR35
3.509
VAL38
4.202
THR44
3.077
LYS45
4.377
ALA51
3.471
VAL52
4.451
LYS53
3.090
GLU71
4.731
LEU75
4.232
|
|||||
| Ligand Name: 6-Chloro-3-phenyl-4-(pyridin-4-yl)Pyridazine | Ligand Info | |||||
| Structure Description | Structure of human p38aMAPK-arylpyridazinylpyridine fragment complex used in inhibitor discovery | PDB:4ZTH | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [118] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVGSG33 AYGSVCAAFD43 TKTGLRVAVK53 KLSRPFQSII 63 HAKRTYRELR73 LLKHMKHENV83 IGLLDVFTPA93 RSLEEFNDVY103 LVTHLMGADL 113 NNIVKCQKLT123 DDHVQFLIYQ133 ILRGLKYIHS143 ADIIHRDLKP153 SNLAVNEDCE 163 LKILDFGLVA184 TRWYRAPEIM194 LNWMHYNQTV204 DIWSVGCIMA214 ELLTGRTLFP 224 GTDHIDQLKL234 ILRLVGTPGA244 ELLKKISSES254 ARNYIQSLTQ264 MPKMNFANVF 274 IGANPLAVDL284 LEKMLVLDSD294 KRITAAQALA304 HAYFAQYHDP314 DDEPVADPYD 324 QSFESRDLLI334 DEWKSLTYDE344 VISFVPPPL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VVT or .VVT2 or .VVT3 or :3VVT;style chemicals stick;color identity;select .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:154 or .A:167 or .A:169 or .A:170 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide | Ligand Info | |||||
| Structure Description | P38 Complexed with a quinazoline inhibitor | PDB:3DT1 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [90] |
| PDB Sequence |
HMLEMSQERP
6 TFYRQELNKT16 IWEVPERYQN26 LSPVGSGAYG36 SVCAAFDTKT46 GLRVAVKKLS 56 RPFQSIIHAK66 RTYRELRLLK76 HMKHENVIGL86 LDVFTPARSL96 EEFNDVYLVT 106 HLMGADLNNI116 VKCQKLTDDH126 VQFLIYQILR136 GLKYIHSADI146 IHRDLKPSNL 156 AVNEDCELKI166 LDFGLARHTD176 DEMTGYVATR186 WYRAPEIMLN196 WMHYNQTVDI 206 WSVGCIMAEL216 LTGRTLFPGT226 DHIDQLKLIL236 RLVGTPGAEL246 LKKISSESAR 256 NYIQSLTQMP266 KMNFANVFIG276 ANPLAVDLLE286 KMLVLDSDKR296 ITAAQALAHA 306 YFAQYHDPDD316 EPVADPYDQS326 FESRDLLIDE336 WKSLTYDEVI346 SFVPPP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P40 or .P402 or .P403 or :3P40;style chemicals stick;color identity;select .A:30 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.071
TYR35
4.582
VAL38
3.441
ALA51
2.780
VAL52
3.555
LYS53
2.664
GLU71
2.381
LEU74
3.241
LEU75
2.858
ILE84
3.251
LEU104
2.743
VAL105
4.115
THR106
2.538
|
|||||
| Ligand Name: Piperidine, 1-(2-methoxy-4-(methylthio)benzoyl)-4-(phenylmethyl)- | Ligand Info | |||||
| Structure Description | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping: compound 1 | PDB:6M95 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [119] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKSQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDSEL 164 KILDATRWYR189 APEIMLNWMH199 YNQTVDIWSV209 GCIMAELLTG219 RTLFPGTDHI 229 DQLKLILRLV239 GTPGAELLKK249 ISSESARNYI259 QSLTQMPKMN269 FANVFIGANP 279 LAVDLLEKML289 VLDSDKRITA299 AQALAHAYFA309 QYHDPDDEPV319 ADPYDQSFES 329 RDLLIDEWKS339 LTYDEVISFV349 PPP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J8S or .J8S2 or .J8S3 or :3J8S;style chemicals stick;color identity;select .A:30 or .A:31 or .A:35 or .A:38 or .A:51 or .A:52 or .A:53 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:154 or .A:156 or .A:157 or .A:158 or .A:167; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.885
GLY31
4.291
TYR35
3.316
VAL38
3.906
ALA51
3.603
VAL52
4.474
LYS53
3.509
LEU75
4.022
ILE84
3.905
GLY85
4.749
LEU86
4.251
LEU104
3.424
VAL105
3.985
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| Ligand Name: 3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one | Ligand Info | |||||
| Structure Description | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping - compound 10 | PDB:6M9L | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [119] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGYGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIV 117 KCQKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDSELKIL 167 DFGTRWYRAP191 EIMLNWMHYN201 QTVDIWSVGC211 IMAELLTGRT221 LFPGTDHIDQ 231 LKLILRLVGT241 PGAELLKKIS251 SESARNYIQS261 LTQMPKMNFA271 NVFIGANPLA 281 VDLLEKMLVL291 DSDKRITAAQ301 ALAHAYFAQY311 HDPDDEPVAD321 PYDQSFESRD 331 LLIDEWKSLT341 YDEVISFVPP351 P
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J9G or .J9G2 or .J9G3 or :3J9G;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:75 or .A:84 or .A:85 or .A:86 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL30
3.585
VAL38
3.101
ALA51
3.287
VAL52
3.548
LYS53
3.339
GLU71
4.779
LEU75
3.893
ILE84
4.269
GLY85
4.579
LEU86
4.062
LEU104
3.134
|
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| Ligand Name: 3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide | Ligand Info | |||||
| Structure Description | P38 in complex with T-3220137 | PDB:6OHD | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [120] |
| PDB Sequence |
ERPTFYRQEL
13 NKTIWEVPER23 YQNLSPVSVC39 AAFDTKTGLR49 VAVKKLSRPF59 QSIIHAKRTY 69 RELRLLKHMK79 HENVIGLLDV89 FTPARSLEEF99 NDVYLVTHLM109 GADLNNIVKS 119 QKLTDDHVQF129 LIYQILRGLK139 YIHSADIIHR149 DLKPSNLAVN159 EDSELKILDF 169 GLARATRWYR189 APEIMLHYNQ202 TVDIWSVGCI212 MAELLTGRTL222 FPGTDHIDQL 232 KLILRLVGTP242 GAELLKKISS252 ESARNYIQSL262 TQMPKMNFAN272 VFIGANPLAV 282 DLLEKMLVLD292 SDKRITAAQA302 LAHAYFAQYH312 DPDDEPVADP322 YDQSFESRDL 332 LIDEWKSLTY342 DEVISFVPPP352
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MKP or .MKP2 or .MKP3 or :3MKP;style chemicals stick;color identity;select .A:30 or .A:38 or .A:51 or .A:52 or .A:53 or .A:71 or .A:74 or .A:75 or .A:84 or .A:104 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:157 or .A:167 or .A:168 or .A:169 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL30
3.403
VAL38
4.010
ALA51
3.673
VAL52
4.088
LYS53
3.356
GLU71
2.767
LEU74
3.559
LEU75
3.516
ILE84
3.566
LEU104
3.989
THR106
3.187
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha | ||||
| REF 2 | Development of a fluorescent-tagged kinase assay system for the detection and characterization of allosteric kinase inhibitors. J Am Chem Soc. 2009 Sep 23;131(37):13286-96. | ||||
| REF 3 | Analysis of imatinib and sorafenib binding to p38alpha compared with c-Abl and b-Raf provides structural insights for understanding the selectivity of inhibitors targeting the DFG-out form of protein kinases. Biochemistry. 2010 May 4;49(17):3611-8. | ||||
| REF 4 | Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804. Biochemistry. 2009 Jul 14;48(27):6402-11. | ||||
| REF 5 | Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase. Bioorg Med Chem Lett. 2009 Oct 15;19(20):5851-6. | ||||
| REF 6 | Fluorophore labeling of the glycine-rich loop as a method of identifying inhibitors that bind to active and inactive kinase conformations. J Am Chem Soc. 2010 Mar 31;132(12):4152-60. | ||||
| REF 7 | Design and synthesis of inhaled p38 inhibitors for the treatment of chronic obstructive pulmonary disease. J Med Chem. 2011 Nov 24;54(22):7797-814. | ||||
| REF 8 | X-ray structure of p38Alpha bound to TAK-715: comparison with three classic inhibitors. Acta Crystallogr D Biol Crystallogr. 2012 Aug;68(Pt 8):1041-50. | ||||
| REF 9 | Discovery of 4-(5-(cyclopropylcarbamoyl)-2-methylphenylamino)-5-methyl-N-propylpyrrolo[1,2-f][1,2,4]triazine-6-carboxamide (BMS-582949), a clinical p38Alpha MAP kinase inhibitor for the treatment of inflammatory diseases. J Med Chem. 2010 Sep 23;53(18):6629-39. | ||||
| REF 10 | Natural-product-derived fragments for fragment-based ligand discovery. Nat Chem. 2013 Jan;5(1):21-8. | ||||
| REF 11 | Biphenyl amide p38 kinase inhibitors 4: DFG-in and DFG-out binding modes. Bioorg Med Chem Lett. 2008 Aug 1;18(15):4433-7. | ||||
| REF 12 | Two classes of p38alpha MAP kinase inhibitors having a common diphenylether core but exhibiting divergent binding modes. Bioorg Med Chem Lett. 2005 Dec 1;15(23):5274-9. | ||||
| REF 13 | Fragment-based lead discovery using X-ray crystallography. J Med Chem. 2005 Jan 27;48(2):403-13. | ||||
| REF 14 | Identification of novel p38alpha MAP kinase inhibitors using fragment-based lead generation. J Med Chem. 2005 Jan 27;48(2):414-26. | ||||
| REF 15 | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38Alpha MAPK. PLoS One. 2017 Sep 11;12(9):e0184627. | ||||
| REF 16 | Co-regulation of the transcription controlling ATF2 phosphoswitch by JNK and p38. Nat Commun. 2020 Nov 13;11(1):5769. | ||||
| REF 17 | The discovery of N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]benzamide (AZD6703), a clinical p38alpha MAP kinase inhibitor for the treatment of inflammatory diseases. Bioorg Med Chem Lett. 2012 Jun 15;22(12):3879-83. | ||||
| REF 18 | Structures of p38alpha active mutants reveal conformational changes in L16 loop that induce autophosphorylation and activation. J Mol Biol. 2007 Jan 5;365(1):66-76. | ||||
| REF 19 | Theoretical and experimental design of atypical kinase inhibitors: application to p38 MAP kinase. J Med Chem. 2005 Sep 8;48(18):5728-37. | ||||
| REF 20 | Discovery of S-[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone (RO3201195), an orally bioavailable and highl... J Med Chem. 2006 Mar 9;49(5):1562-75. | ||||
| REF 21 | The Discovery of Pamapimod, R1503 and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase | ||||
| REF 22 | The Discovery of Pamapimod, R1503 and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase | ||||
| REF 23 | Structural basis of inhibitor selectivity in MAP kinases. Structure. 1998 Sep 15;6(9):1117-28. | ||||
| REF 24 | Architecture of the MKK6-p38 alpha complex defines the basis of MAPK specificity and activation. doi:10.1101/2022.07.04.498667. | ||||
| REF 25 | Development of Novel In Vivo Chemical Probes to Address CNS Protein Kinase Involvement in Synaptic Dysfunction. PLoS One. 2013 Jun 26;8(6):e66226. | ||||
| REF 26 | Targeting human central nervous system protein kinases: An isoform selective p38AlphaMAPK inhibitor that attenuates disease progression in Alzheimer's disease mouse models. ACS Chem Neurosci. 2015 Apr 15;6(4):666-80. | ||||
| REF 27 | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha | ||||
| REF 28 | Substituted N-aryl-6-pyrimidinones: a new class of potent, selective, and orally active p38 MAP kinase inhibitors. Bioorg Med Chem Lett. 2011 Jul 1;21(13):3856-60. | ||||
| REF 29 | Design, Synthesis, and Biological Evaluation of Novel Type I(1)/(2) p38Alpha MAP Kinase Inhibitors with Excellent Selectivity, High Potency, and Prolonged Target Residence Time by Interfering with the R-Spine. J Med Chem. 2017 Oct 12;60(19):8027-8054. | ||||
| REF 30 | Biphenyl amide p38 kinase inhibitors 1: Discovery and binding mode. Bioorg Med Chem Lett. 2008 Jan 1;18(1):318-23. | ||||
| REF 31 | Optimized 4,5-Diarylimidazoles as Potent/Selective Inhibitors of Protein Kinase CK1Delta and Their Structural Relation to p38Alpha MAPK. Molecules. 2017 Mar 24;22(4):522. | ||||
| REF 32 | Displacement assay for the detection of stabilizers of inactive kinase conformations. J Med Chem. 2010 Jan 14;53(1):357-67. | ||||
| REF 33 | Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding | ||||
| REF 34 | Structure-based design and synthesis of cell active N-pyrazole, N-thiazole urea inhibitors of the MAP kinase p38alpha | ||||
| REF 35 | High-throughput screening to identify inhibitors which stabilize inactive kinase conformations in p38alpha. J Am Chem Soc. 2009 Dec 30;131(51):18478-88. | ||||
| REF 36 | Co-crystal structure determination and cellular evaluation of 1,4-dihydropyrazolo[4,3-c] [1,2] benzothiazine 5,5-dioxide p38Alpha MAPK inhibitors. Biochem Biophys Res Commun. 2019 Apr 9;511(3):579-586. | ||||
| REF 37 | Continued exploration of the triazolopyridine scaffold as a platform for p38 MAP kinase inhibition. Bioorg Med Chem Lett. 2010 Jan 15;20(2):469-73. | ||||
| REF 38 | Covalent Lipid Pocket Ligands Targeting p38Alpha MAPK Mutants. Angew Chem Int Ed Engl. 2017 Oct 16;56(43):13232-13236. | ||||
| REF 39 | Resolving the selectivity problem for p38 mitogen activated protein (MAP) Kinase-inhibitors: Development of new highly potent inhibitors of p38 MAP kinase with an outstanding selectivity profile | ||||
| REF 40 | Lipid molecules induce p38Alpha activation via a novel molecular switch. J Mol Biol. 2012 Dec 14;424(5):339-53. | ||||
| REF 41 | Human p38 MAP Kinase in Complex with KM064 | ||||
| REF 42 | Optimized Target Residence Time: Type?I1/2 Inhibitors for p38Alpha MAP Kinase with Improved Binding Kinetics through Direct Interaction with the R-Spine. Angew Chem Int Ed Engl. 2017 May 2;56(19):5363-5367. | ||||
| REF 43 | p38alpha mitogen-activated protein kinase inhibitors: optimization of a series of biphenylamides to give a molecule suitable for clinical progression. J Med Chem. 2009 Oct 22;52(20):6257-69. | ||||
| REF 44 | Metabolically stable dibenzo[b,e]oxepin-11(6H)-ones as highly selective p38 MAP kinase inhibitors: optimizing anti-cytokine activity in human whole blood. J Med Chem. 2013 Nov 14;56(21):8561-78. | ||||
| REF 45 | Biphenyl amide p38 kinase inhibitors 3: Improvement of cellular and in vivo activity. Bioorg Med Chem Lett. 2008 Aug 1;18(15):4428-32. | ||||
| REF 46 | Indolin-2-one p38Alpha inhibitors I: design, profiling and crystallographic binding mode. Bioorg Med Chem Lett. 2011 Jul 15;21(14):4130-3. | ||||
| REF 47 | Dibenzosuberones as p38 mitogen-activated protein kinase inhibitors with low ATP competitiveness and outstanding whole blood activity. J Med Chem. 2013 Jan 10;56(1):241-53. | ||||
| REF 48 | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha | ||||
| REF 49 | Targeting the hinge glycine flip and the activation loop: novel approach to potent p38Alpha inhibitors. J Med Chem. 2012 Sep 13;55(17):7862-74. | ||||
| REF 50 | Discovery and characterization of the N-phenyl-N'-naphthylurea class of p38 kinase inhibitors. Bioorg Med Chem Lett. 2009 May 1;19(9):2386-91. | ||||
| REF 51 | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha | ||||
| REF 52 | Fluorophore labeled kinase detects ligands that bind within the MAPK insert of p38Alpha kinase. PLoS One. 2012;7(7):e39713. | ||||
| REF 53 | Binding mode of the 4-anilinoquinazoline class of protein kinase inhibitor: X-ray crystallographic studies of 4-anilinoquinazolines bound to cyclin-dependent kinase 2 and p38 kinase. J Med Chem. 2000 Jan 13;43(1):133-8. | ||||
| REF 54 | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha | ||||
| REF 55 | Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha | ||||
| REF 56 | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors. J Med Chem. 2019 Dec 12;62(23):10757-10782. | ||||
| REF 57 | MAPK14 with bound inhibitor SR-318 | ||||
| REF 58 | Selective targeting of the AlphaC and DFG-out pocket in p38 MAPK. Eur J Med Chem. 2020 Dec 15;208:112721. | ||||
| REF 59 | Design, synthesis, and structure-activity relationships of aminopyridine N-oxides, a novel scaffold for the potent and selective inhibition of p38 mitogen activated protein kinase. J Med Chem. 2009 Sep 10;52(17):5531-45. | ||||
| REF 60 | 1,7-Naphthyridine 1-oxides as novel potent and selective inhibitors of p38 mitogen activated protein kinase. J Med Chem. 2011 Nov 24;54(22):7899-910. | ||||
| REF 61 | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach. Photochem Photobiol Sci. 2019 Jun 12;18(6):1398-1407. | ||||
| REF 62 | P38 alpha complex with AR117045 | ||||
| REF 63 | P38 alpha complex with AR117045 and AR117046 | ||||
| REF 64 | The design, synthesis and potential utility of fluorescence probes that target DFG-out conformation of p38alpha for high throughput screening binding assay. Chem Biol Drug Des. 2009 Dec;74(6):547-59. | ||||
| REF 65 | MAP Kinase-Mediated Activation of RSK1 and MK2 Substrate Kinases. Structure. 2020 Oct 6;28(10):1101-1113.e5. | ||||
| REF 66 | Structure-based design, synthesis, and biological evaluation of imidazo[1,2-b]pyridazine-based p38 MAP kinase inhibitors. Bioorg Med Chem. 2018 Feb 1;26(3):647-660. | ||||
| REF 67 | Prevention of MKK6-dependent activation by binding to p38alpha MAP kinase. Biochemistry. 2005 Dec 20;44(50):16475-90. | ||||
| REF 68 | Synthesis and SAR of p38alpha MAP kinase inhibitors based on heterobicyclic scaffolds. Bioorg Med Chem Lett. 2007 Sep 15;17(18):5019-24. | ||||
| REF 69 | Design, synthesis, and anti-inflammatory properties of orally active 4-(phenylamino)-pyrrolo[2,1-f][1,2,4]triazine p38alpha mitogen-activated protein kinase inhibitors. J Med Chem. 2008 Jan 10;51(1):4-16. | ||||
| REF 70 | The three-dimensional structure of MAP kinase p38beta: different features of the ATP-binding site in p38beta compared with p38alpha. Acta Crystallogr D Biol Crystallogr. 2009 Aug;65(Pt 8):777-85. | ||||
| REF 71 | Switch control pocket inhibitors of p38-MAP kinase. Durable type II inhibitors that do not require binding into the canonical ATP hinge region. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5793-8. | ||||
| REF 72 | Skepinone-L is a selective p38 mitogen-activated protein kinase inhibitor. Nat Chem Biol. 2011 Dec 25;8(2):141-3. | ||||
| REF 73 | The identification of novel p38Alpha isoform selective kinase inhibitors having an unprecedented p38Alpha binding mode. Bioorg Med Chem Lett. 2013 Jul 15;23(14):4120-6. | ||||
| REF 74 | p38 MAP kinase inhibitors. Part 6: 2-arylpyridazin-3-ones as templates for inhibitor design. Bioorg Med Chem Lett. 2006 Nov 15;16(22):5809-13. | ||||
| REF 75 | A highly specific inhibitor of human p38 MAP kinase binds in the ATP pocket. Nat Struct Biol. 1997 Apr;4(4):311-6. | ||||
| REF 76 | Design and synthesis of potent pyridazine inhibitors of p38 MAP kinase. Bioorg Med Chem Lett. 2005 May 2;15(9):2409-13. | ||||
| REF 77 | Utilization of a nitrogen-sulfur nonbonding interaction in the design of new 2-aminothiazol-5-yl-pyrimidines as p38Alpha MAP kinase inhibitors. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5864-8. | ||||
| REF 78 | Structural basis for p38alpha MAP kinase quinazolinone and pyridol-pyrimidine inhibitor specificity. Nat Struct Biol. 2003 Sep;10(9):764-9. | ||||
| REF 79 | Part 1: Structure-Activity Relationship (SAR) investigations of fused pyrazoles as potent, selective and orally available inhibitors of p38alpha mitogen-activated protein kinase. Bioorg Med Chem Lett. 2009 Aug 15;19(16):4724-8. | ||||
| REF 80 | Identification of triazolopyridazinones as potent p38Alpha inhibitors. Bioorg Med Chem Lett. 2012 Jan 15;22(2):1226-9. | ||||
| REF 81 | 5-amino-pyrazoles as potent and selective p38alpha inhibitors. Bioorg Med Chem Lett. 2010 Dec 1;20(23):6886-9. | ||||
| REF 82 | Part 2: Structure-activity relationship (SAR) investigations of fused pyrazoles as potent, selective and orally available inhibitors of p38alpha mitogen-activated protein kinase. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1680-4. | ||||
| REF 83 | Discovery of pyrrolo[2,1-f][1,2,4]triazine C6-ketones as potent, orally active p38Alpha MAP kinase inhibitors. Bioorg Med Chem Lett. 2011 Aug 1;21(15):4633-7. | ||||
| REF 84 | Design and synthesis of potent, orally bioavailable dihydroquinazolinone inhibitors of p38 MAP kinase. Bioorg Med Chem Lett. 2003 Jan 20;13(2):277-80. | ||||
| REF 85 | Synthesis and SAR of new pyrrolo[2,1-f][1,2,4]triazines as potent p38 alpha MAP kinase inhibitors. Bioorg Med Chem Lett. 2008 Apr 15;18(8):2739-44. | ||||
| REF 86 | Pyrazolo-pyrimidines: a novel heterocyclic scaffold for potent and selective p38 alpha inhibitors. Bioorg Med Chem Lett. 2008 Apr 15;18(8):2652-7. | ||||
| REF 87 | The discovery of (R)-2-(sec-butylamino)-N-(2-methyl-5-(methylcarbamoyl)phenyl) thiazole-5-carboxamide (BMS-640994)-A potent and efficacious p38alph... Bioorg Med Chem Lett. 2008 Mar 15;18(6):1762-7. | ||||
| REF 88 | Discovery and characterization of non-ATP site inhibitors of the mitogen activated protein (MAP) kinases. ACS Chem Biol. 2011 Mar 18;6(3):234-44. | ||||
| REF 89 | Benzothiazole based inhibitors of p38alpha MAP kinase. Bioorg Med Chem Lett. 2008 Mar 15;18(6):1874-9. | ||||
| REF 90 | Discovery of highly selective and potent p38 inhibitors based on a phthalazine scaffold. J Med Chem. 2008 Oct 23;51(20):6271-9. | ||||
| REF 91 | Discovery and evaluation of 7-alkyl-1,5-bis-aryl-pyrazolopyridinones as highly potent, selective, and orally efficacious inhibitors of p38alpha mitogen-activated protein kinase. J Med Chem. 2010 Apr 8;53(7):2973-85. | ||||
| REF 92 | Imidazo[1,2-a]pyridin-6-yl-benzamide analogs as potent RAF inhibitors. Bioorg Med Chem Lett. 2017 Dec 1;27(23):5221-5224. | ||||
| REF 93 | Novel triazolopyridylbenzamides as potent and selective p38alpha inhibitors. Bioorg Med Chem Lett. 2012 May 15;22(10):3431-6. | ||||
| REF 94 | The discovery and initial optimisation of pyrrole-2-carboxamides as inhibitors of p38alpha MAP kinase. Bioorg Med Chem Lett. 2010 Jul 1;20(13):3936-40. | ||||
| REF 95 | Kinase array design, back to front: biaryl amides. Bioorg Med Chem Lett. 2008 Oct 1;18(19):5285-9. | ||||
| REF 96 | The Discovery of Pamapimod and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase | ||||
| REF 97 | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity | ||||
| REF 98 | The Discovery of Pamapimod, R1503 and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase | ||||
| REF 99 | The Discovery of Pamapimod and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase | ||||
| REF 100 | The Discovery of Pamapimod, R1503 and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase | ||||
| REF 101 | P38 kinase crystal structure in complex with RO2530 | ||||
| REF 102 | Structure-based design and subsequent optimization of 2-tolyl-(1,2,3-triazol-1-yl-4-carboxamide) inhibitors of p38 MAP kinase. Bioorg Med Chem Lett. 2008 Jun 1;18(11):3251-5. | ||||
| REF 103 | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity | ||||
| REF 104 | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity | ||||
| REF 105 | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity | ||||
| REF 106 | The Discovery of Pamapimod and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase | ||||
| REF 107 | P38 kinase crystal structure in complex with RO6226 | ||||
| REF 108 | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity | ||||
| REF 109 | The Discovery of Pamapimod and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase | ||||
| REF 110 | Design and synthesis of 4-azaindoles as inhibitors of p38 MAP kinase. J Med Chem. 2003 Oct 23;46(22):4702-13. | ||||
| REF 111 | P38 kinase crystal structure in complex with RO6224 | ||||
| REF 112 | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity | ||||
| REF 113 | The Discovery of Pamapimod and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase | ||||
| REF 114 | The Discovery of Pamapimod, R1503 and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase | ||||
| REF 115 | Design, synthesis and selection of DNA-encoded small-molecule libraries. Nat Chem Biol. 2009 Sep;5(9):647-54. | ||||
| REF 116 | In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery. J Med Chem. 2017 Oct 26;60(20):8552-8564. | ||||
| REF 117 | Structure of human p38alpha with N-[4-methyl-3-(6-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}pyridine-3-amido)phenyl]-2-(morpholin-4-yl)pyridine-4-carboxamide | ||||
| REF 118 | A Selective and Brain Penetrant p38AlphaMAPK Inhibitor Candidate for Neurologic and Neuropsychiatric Disorders That Attenuates Neuroinflammation and Cognitive Dysfunction. J Med Chem. 2019 Jun 13;62(11):5298-5311. | ||||
| REF 119 | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1. ChemMedChem. 2019 May 17;14(10):1022-1030. | ||||
| REF 120 | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]Pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part?2. ChemMedChem. 2019 Dec 17;14(24):2093-2101. | ||||
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