Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 1-(5-Tert-butyl-2-methyl-2H-pyrazol-3-YL)-3-(4-chloro-phenyl)-urea | Ligand Info | |||
| Canonical SMILES | CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)C | ||||
| InChI | 1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21) | ||||
| InChIKey | FWIJKWMXNHRSRO-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 446816 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3O8T Conformational plasticity of p38 MAP kinase DFG-motif mutants in response to inhibitor binding | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| 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
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| PDB ID: 3O8P Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [2] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVKCQKLTD124 DHVQFLIYQI134 LRGLKYIHSA144 DIIHRDLKPS154 NLAVNEDCEL 164 KILGFGLVAT185 RWYRAPEIML195 NWMHYNQTVD205 IWSVGCIMAE215 LLTGRTLFPG 225 TDHIDQLKLI235 LRLVGTPGAE245 LLKKISSESA255 RNYIQSLTQM265 PKMNFANVFI 275 GANPLAVDLL285 EKMLVLDSDK295 RITAAQALAH305 AYFAQYHDPD315 DEPVADPYDQ 325 SFESRDLLID335 EWKSLTYDEV345 ISFVPP
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| PDB ID: 3O8U Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [3] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGS37 VCAAFDTKTG47 LRVAVKKLSR57 PFQSIIHAKR 67 TYRELRLLKH77 MKHENVIGLL87 DVFTPARSLE97 EFNDVYLVTH107 LMGADLNNIV 117 KCQKLTDDHV127 QFLIYQILRG137 LKYIHSADII147 HRDLKPSNLA157 VNEDCELKIL 167 DYGATRWYRA190 PEIMLNWMHY200 NQTVDIWSVG210 CIMAELLTGR220 TLFPGTDHID 230 QLKLILRLVG240 TPGAELLKKI250 SSESARNYIQ260 SLTQMPKMNF270 ANVFIGANPL 280 AVDLLEKMLV290 LDSDKRITAA300 QALAHAYFAQ310 YHDPDDEPVA320 DPYDQSFESR 330 DLLIDEWKSL340 TYDEVISFVP350 PP
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| PDB ID: 3OBJ Conformational plasticity of p38 MAP kinase DFG mutants in response to inhibitor binding | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [4] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNNIVK 118 CQKLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 RGLATRWYRA190 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 .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
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| PDB ID: 1KV1 p38 MAP Kinase in Complex with Inhibitor 1 | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [5] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGSGA34 YGSVCAAFDT44 KTGLRVAVKK54 LSRPFQSIIH 64 AKRTYRELRL74 LKHMKHENVI84 GLLDVFTPAR94 SLEEFNDVYL104 VTHLMGADLN 114 NIVLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 FGATRWYRAP191 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 .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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3OC1 Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding | ||||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | Yes | [6] |
| PDB Sequence |
RPTFYRQELN
14 KTIWEVPERY24 QNLSPVGGSV38 CAAFDTKTGL48 RVAVKKLSRP58 FQSIIHAKRT 68 YRELRLLKHM78 KHENVIGLLD88 VFTPARSLEE98 FNDVYLVTHL108 MGADLNNIVK 118 CQKLTDDHVQ128 FLIYQILRGL138 KYIHSADIIH148 RDLKPSNLAV158 NEDCELKILD 168 GATRWYRAPE192 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 .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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding | ||||
| REF 2 | Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding | ||||
| REF 3 | Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding | ||||
| REF 4 | Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding | ||||
| REF 5 | Inhibition of p38 MAP kinase by utilizing a novel allosteric binding site. Nat Struct Biol. 2002 Apr;9(4):268-72. | ||||
| REF 6 | Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding | ||||
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