Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T40097 | Target Info | |||
| Target Name | Stress-activated protein kinase JNK1 (JNK1) | ||||
| Synonyms | Stress-activated protein kinase 1c; SAPK1c; PRKM8; Mitogen-activated protein kinase 8; MAPK 8; MAP kinase 8; JNK-46; C-Jun N-terminal kinase 1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MAPK8 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine | Ligand Info | |||||
| Structure Description | Crystal structure of DARPin-DARPin rigid fusion, variant DD_232_11_D12 in complex JNK1a1 and JIP1 peptide | PDB:5LW1 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [1] |
| PDB Sequence |
NNFYSVEIGD
17 STFTVLKRYQ27 NLKPIGSGAQ37 GIVCAAYDAI47 LERNVAIKKL57 SRPFQNQTHA 67 KRAYRELVLM77 KCVNHKNIIG87 LLNVFTPQKS97 LEEFQDVYIV107 MELMDANLCQ 117 VIQMELDHER127 MSYLLYQMLC137 GIKHLHSAGI147 IHRDLKPSNI157 VVKSDCTLKI 167 LDFGLARTAG177 TSFMMTPYVV187 TRYYRAPEVI197 LGMGYKENVD207 LWSVGCIMGE 217 MVCHKILFPG227 RDYIDQWNKV237 IEQLGTPCPE247 FMKKLQPTVR257 TYVENRPKYA 267 GYSFEKLFPD277 VLFPADSEHN287 KLKASQARDL297 LSKMLVIDAS307 KRISVDEALQ 317 HPYINVWYDP327 SEAEAPPPKI337 PDKQLDEREH347 TIEEWKELIY357 KEVMD |
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| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Linear binding motifs for JNK and for calcineurin antagonistically control the nuclear shuttling of NFAT4 | PDB:2XRW | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | No | [2] |
| PDB Sequence |
GSRSKRDNNF
10 YSVEIGDSTF20 TVLKRYQNLK30 PIGSGAQGIV40 CAAYDAILER50 NVAIKKLSRP 60 FQNQTHAKRA70 YRELVLMKCV80 NHKNIIGLLN90 VFTPQKSLEE100 FQDVYIVMEL 110 MDANLCQVIQ120 MELDHERMSY130 LLYQMLCGIK140 HLHSAGIIHR150 DLKPSNIVVK 160 SDCTLKILDF170 GLRYYRAPEV196 ILGMGYKENV206 DIWSVGCIMG216 EMIKGGVLFP 226 GTDHIDQWNK236 VIEQLGTPCP246 EFMKKLQPTV256 RTYVENRPKY266 AGYSFEKLFP 276 DVLFPADSEH286 NKLKASQARD296 LLSKMLVIDA306 SKRISVDEAL316 QHPYINVWYD 326 PSEAEAPPPK336 IPDKQLDERE346 HTIEEWKELI356 YKEVMDLEH
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ILE32
3.588
GLY33
3.637
SER34
3.495
GLY35
3.676
ALA36
4.377
GLY38
3.677
VAL40
3.680
ALA53
3.555
LYS55
2.925
ILE86
3.792
MET108
3.607
GLU109
2.962
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One | Ligand Info | |||||
| Structure Description | Structural basis for the selective inhibition of JNK1 by the scaffolding protein JIP1 and SP600125 | PDB:1UKI | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [3] |
| PDB Sequence |
NFYSVEIGDS
18 TFTVLKRYQN28 LKPIGSGAQG38 IVCAAYDAIL48 ERNVAIKKLS58 RPFQNQTHAK 68 RAYRELVLMK78 CVNHKNIIGL88 LNVFTPQKSL98 EEFQDVYIVM108 ELMDANLCQV 118 IQMELDHERM128 SYLLYQMLCG138 IKHLHSAGII148 HRDLKPSNIV158 VKSDCTLKIL 168 DFGLARTRYY191 RAPEVILGMG201 YKENVDIWSV211 GCIMGEMIKG221 GVLFPGTDHI 231 DQWNKVIEQL241 GTPCPEFMKK251 LQPTVRTYVE261 NRPKYAGYSF271 EKLFPDVLFP 281 NKLKASQARD296 LLSKMLVIDA306 SKRISVDEAL316 QHPYINVWYD326 PSEAEAPPPK 336 IHTIEEWKEL355 IYKEVMDL
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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 .537 or .5372 or .5373 or :3537;style chemicals stick;color identity;select .A:32 or .A:33 or .A:40 or .A:53 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:158 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: SCH772984 | Ligand Info | |||||
| Structure Description | Structure of human JNK1 in complex with SCH772984 and the AMPPNP-hydrolysed triphosphate revealing the second type-I binding mode | PDB:4QTD | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [4] |
| PDB Sequence |
RDNNFYSVEI
15 GDSTFTVLKR25 YQNLKPIGSG35 AQGIVCAAYD45 AILERNVAIK55 KLSRPFQNQT 65 HAKRAYRELV75 LMKCVNHKNI85 IGLLNVFTPQ95 KSLEEFQDVY105 IVMELMDANL 115 CQVIQMELDH125 ERMSYLLYQM135 LCGIKHLHSA145 GIIHRDLKPS155 NIVVKSDCTL 165 KILDFGLART175 SFMMTPYVVT188 RYYRAPEVIL198 GMGYKENVDL208 WSVGCIMGEM 218 VCHKILFPGR228 DYIDQWNKVI238 EQLGTPCPEF248 MKKLQPTVRT258 YVENRPKYAG 268 YSFEKLFPDV278 LFPADSEHNK288 LKASQARDLL298 SKMLVIDASK308 RISVDEALQH 318 PYINVWYDPS328 EAEAPPPKIP338 DKQLDEREHT348 IEEWKELIYK358 EVMDL |
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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 .38Z or .38Z2 or .38Z3 or :338Z;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:35 or .A:40 or .A:53 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:116 or .A:117 or .A:120 or .A:155 or .A:156 or .A:158 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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ILE32
3.795
GLY33
4.119
SER34
3.903
GLY35
4.534
VAL40
3.551
ALA53
3.576
ILE86
4.305
MET108
3.722
GLU109
2.902
LEU110
3.750
MET111
2.965
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| Ligand Name: Quercetagetin | Ligand Info | |||||
| Structure Description | Structural and functional analysis of quercetagetin, a natural JNK1 inhibitor | PDB:3V3V | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [5] |
| PDB Sequence |
DNNFYSVEIG
16 DSTFTVLKRY26 QNLKPIGSGA36 QGIVCAAYDA46 ILERNVAIKK56 LSRPFQNQTH 66 AKRAYRELVL76 MKCVNHKNII86 GLLNVFTPQK96 SLEEFQDVYI106 VMELMDANLC 116 QVIQMELDHE126 RMSYLLYQML136 CGIKHLHSAG146 IIHRDLKPSN156 IVVKSDCTLK 166 ILDFGLARTA176 GTSPEVVTRY190 YRAPEVILGM200 GYKENVDIWS210 VGCIMGEMIK 220 GGVLFPGTDH230 IDQWNKVIEQ240 LGTPCPEFMK250 KLQPTVRTYV260 ENRPKYAGYS 270 FEKLFPDVLF280 PADSEHLKAS292 QARDLLSKML302 VIDASKRISV312 DEALQHPYIN 322 VWYDPSEAEA332 PPPKIPDKQL342 DEREHTIEEW352 KELIYKEVMD362 L |
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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 .MYU or .MYU2 or .MYU3 or :3MYU;style chemicals stick;color identity;select .A:32 or .A:34 or .A:40 or .A:53 or .A:55 or .A:73 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:158 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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| Ligand Name: N-Butyl-4,6-Dimethyl-N-{[2'-(2h-Tetrazol-5-Yl)biphenyl-4-Yl]methyl}pyrimidin-2-Amine | Ligand Info | |||||
| Structure Description | Crystal Structure of JNK1-alpha1 isoform complex with a biaryl tetrazol (A-82118) | PDB:3O2M | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [6] |
| PDB Sequence |
DNNFYSVEIG
16 DSTFTVLKRY26 QNLKPIGSGA36 QGIVCAAYDA46 ILERNVAIKK56 LSRPFQNQTH 66 AKRAYRELVL76 MKCVNHKNII86 GLLNVFTPQK96 SLEEFQDVYI106 VMELMDANLC 116 QVIQMELDHE126 RMSYLLYQML136 CGIKHLHSAG146 IIHRDLKPSN156 IVVKSDCTLK 166 ILDFGLARTA176 GTSFMMEPEV186 VTRYYRAPEV196 ILGMGYKENV206 DIWSVGCIMG 216 EMVCHKILFP226 GRDYIDQWNK236 VIEQLGTPCP246 AFMKKLQPTV256 RNYVENRPKY 266 AGYSFEKLFP276 DVLFPADSEH286 NKLKASQARD296 LLSKMLVIDA306 SKRISVDEAL 316 QHPYINVWYD326 PSEAEAPPPK336 IPDKQLDERE346 HTIEEWKELI356 YKEVMDLE |
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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 .46A or .46A2 or .46A3 or :346A;style chemicals stick;color identity;select .A:178 or .A:179 or .A:180 or .A:184 or .A:197 or .A:198 or .A:199 or .A:230 or .A:231 or .A:234 or .A:253 or .A:255 or .A:256 or .A:259; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Cyano-N-(2,5-dimethoxybenzyl)-6-ethoxypyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors | PDB:2H96 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [7] |
| PDB Sequence |
DNNFYSVEIG
16 DSTFTVLKRY26 QNLKPIGSGA36 QGIVCAAYDA46 ILERNVAIKK56 LSRPFQNQTH 66 AKRAYRELVL76 MKCVNHKNII86 GLLNVFTPQK96 SLEEFQDVYI106 VMELMDANLC 116 QVIQMELDHE126 RMSYLLYQML136 CGIKHLHSAG146 IIHRDLKPSN156 IVVKSDCTLK 166 ILDFGLARTA176 GTSFMMEPEV186 VTRYYRAPEV196 ILGMGYKENV206 DLWSVGCIMG 216 EMVCHKILFP226 GRDYIDQWNK236 VIEQLGTPCP246 EFMKKLQPTV256 RTYVENRPKY 266 AGYSFEKLFP276 DVLFPADSEH286 NKLKASQARD296 LLSKMLVIDA306 SKRISVDEAL 316 QHPYINVWYD326 PSEAEAPPPK336 IPDKQLDERE346 HTIEEWKELI356 YKEVMDLEH |
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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 .893 or .8932 or .8933 or :3893;style chemicals stick;color identity;select .A:32 or .A:33 or .A:40 or .A:42 or .A:53 or .A:55 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:155 or .A:158 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: 2-((2-((3-Hydroxyphenyl)amino)pyrimidin-4-yl)amino)benzamide | Ligand Info | |||||
| Structure Description | Novel 4-anilinopyrimidines as potent JNK1 Inhibitors | PDB:2NO3 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [8] |
| PDB Sequence |
NNFYSVEIGD
17 STFTVLKRYQ27 NLKPIGSGAQ37 GIVCAAYDAI47 LERNVAIKKL57 SRPFQNQTHA 67 KRAYRELVLM77 KCVNHKNIIG87 LLNVFTPQKS97 LEEFQDVYIV107 MELMDANLCQ 117 VIQMELDHER127 MSYLLYQMLC137 GIKHLHSAGI147 IHRDLKPSNI157 VVKSDCTLKI 167 LDFGLARTAG177 TSFMMEPEVV187 TRYYRAPEVI197 LGMGYKENVD207 LWSVGCIMGE 217 MVCHKILFPG227 RDYIDQWNKV237 IEQLGTPCPE247 FMKKLQPTVR257 TYVENRPKYA 267 GYSFEKLFPD277 VLFPADSEHN287 KLKASQARDL297 LSKMLVIDAS307 KRISVDEALQ 317 HPYINVWYDP327 SEAEAPPPKI337 PDKQLDEREH347 TIEEWKELIY357 KEVMDLE |
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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 .859 or .8592 or .8593 or :3859;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:40 or .A:53 or .A:55 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:158 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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| Ligand Name: 6-Chloro-9-hydroxy-1,3-dimethyl-1,9-dihydro-4H-pyrazolo[3,4-B]quinolin-4-one | Ligand Info | |||||
| Structure Description | Pyrazoloquinolones as Novel, Selective JNK1 inhibitors | PDB:2G01 | ||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | Yes | [9] |
| PDB Sequence |
FYSVEIGDST
19 FTVLKRYQNL29 KPIGSGAQGI39 VCAAYDAILE49 RNVAIKKLSR59 PFQNQTHAKR 69 AYRELVLMKC79 VNHKNIIGLL89 NVFTPQKSLE99 EFQDVYIVME109 LMDANLCQVI 119 QMELDHERMS129 YLLYQMLCGI139 KHLHSAGIIH149 RDLKPSNIVV159 KSDCTLKILD 169 FGLARTAGTS179 FMMEPEVVTR189 YYRAPEVILG199 MGYKENVDLW209 SVGCIMGEMV 219 CHKILFPGRD229 YIDQWNKVIE239 QLGTPCPEFM249 KKLQPTVRTY259 VENRPKYAGY 269 SFEKLFPDVL279 FPADSEHNKL289 KASQARDLLS299 KMLVIDASKR309 ISVDEALQHP 319 YINVWYDPSE329 AEAPPPKIPD339 KQLDEREHTI349 EEWKELIYKE359 VMDLEH |
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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 .73Q or .73Q2 or .73Q3 or :373Q;style chemicals stick;color identity;select .A:32 or .A:33 or .A:40 or .A:53 or .A:55 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:155 or .A:158 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: N-(4-Amino-5-cyano-6-ethoxypyridin-2-YL)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide | Ligand Info | |||||
| Structure Description | Selective Aminopyridine-Based C-Jun N-terminal Kinase inhibitors with cellular activity | PDB:2GMX | ||||
| Method | X-ray diffraction | Resolution | 3.50 Å | Mutation | Yes | [10] |
| PDB Sequence |
NNFYSVEIGD
17 STFTVLKRYQ27 NLKPIGSGAQ37 GIVCAAYDAI47 LERNVAIKKL57 SRPFQNQTHA 67 KRAYRELVLM77 KCVNHKNIIG87 LLNVFTPQKS97 LEEFQDVYIV107 MELMDANLCQ 117 VIQMELDHER127 MSYLLYQMLC137 GIKHLHSAGI147 IHRDLKPSNI157 VVKSDCTLKI 167 LDFGLARTAG177 TSFMMEPEVV187 TRYYRAPEVI197 LGMGYKENVD207 LWSVGCIMGE 217 MVCHKILFPG227 RDYIDQWNKV237 IEQLGTPCPE247 FMKKLQPTVR257 TYVENRPKYA 267 GYSFEKLFPD277 VLFPADSEHN287 KLKASQARDL297 LSKMLVIDAS307 KRISVDEALQ 317 HPYINVWYDP327 SEAEAPPPKI337 PDKQLDEREH347 TIEEWKELIY357 KEVMDLEH |
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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 .877 or .8772 or .8773 or :3877;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:40 or .A:42 or .A:53 or .A:55 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:155 or .A:158 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: C.I. Pigment Yellow 115 | Ligand Info | |||||
| Structure Description | Jnk1 complexed with a bis-anilino-pyrrolopyrimidine inhibitor. | PDB:3ELJ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [11] |
| PDB Sequence |
DNNFYSVEIG
16 DSTFTVLKRY26 QNLKPIGSGA36 QGIVCAAYDA46 ILERNVAIKK56 LSRPFQNQTH 66 AKRAYRELVL76 MKCVNHKNII86 GLLNVFTPQK96 SLEEFQDVYI106 VMELMDANLC 116 QVIQMELDHE126 RMSYLLYQML136 CGIKHLHSAG146 IIHRDLKPSN156 IVVKSDCTLK 166 ILDFGLSFMM182 TPYVVTRYYR192 APEVILGMGY202 KENVDLWSVG212 CIMGEMVCHK 222 ILFPGRDYID232 QWNKVIEQLG242 TPCPEFMKKL252 QPTVRTYVEN262 RPKYAGYSFE 272 KLFPDVLFPA282 DSEHNKLKAS292 QARDLLSKML302 VIDASKRISV312 DEALQHPYIN 322 VWYDPSEAEA332 PPPKIPEREH347 TIEEWKELIY357 KEVMDLE
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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 .GS7 or .GS72 or .GS73 or :3GS7;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:35 or .A:38 or .A:40 or .A:53 or .A:55 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:117 or .A:155 or .A:156 or .A:158 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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ILE32
3.531
GLY33
3.530
SER34
3.154
GLY35
3.231
GLY38
4.750
VAL40
3.353
ALA53
3.519
LYS55
4.499
ILE86
3.863
MET108
3.716
GLU109
2.859
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| Ligand Name: N-(1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)-4-[2-(1-Methylethyl)-1h-Pyrrolo[2,3-B]pyridin-4-Yl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Human Jnk1alpha kinase with 4-phenyl-7-azaindole IKK2 inhibitor. | PDB:4AWI | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [12] |
| PDB Sequence |
NNFYSVEIGD
17 STFTVLKRYQ27 NLKPIGSGAQ37 GIVCAAYDAI47 LERNVAIKKL57 SRPFQNQTHA 67 KRAYRELVLM77 KCVNHKNIIG87 LLNVFTPQKS97 LEEFQDVYIV107 MELMDANLCQ 117 VIQMELDHER127 MSYLLYQMLC137 GIKHLHSAGI147 IHRDLKPSNI157 VVKSDCTLKI 167 LDFGLASFMM182 TPYVVTRYYR192 APEVILGMGY202 KENVDLWSVG212 CIMGEMVCHK 222 ILFPGRDYID232 QWNKVIEQLG242 TPCPEFMKKL252 QPTVRTYVEN262 RPKYAGYSFE 272 KLFPDVLFPA282 DSEHNKLKAS292 QARDLLSKML302 VIDASKRISV312 DEALQHPYIN 322 VWYDPSEAEA332 PPPKIPDKQL342 DEREHTIEEW352 KELIYKEVMD362 LE |
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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 .AQ2 or .AQ22 or .AQ23 or :3AQ2;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:35 or .A:37 or .A:38 or .A:40 or .A:53 or .A:55 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:117 or .A:153 or .A:155 or .A:156 or .A:158 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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ILE32
3.946
GLY33
4.260
SER34
3.262
GLY35
3.719
GLN37
4.435
GLY38
4.036
VAL40
3.367
ALA53
3.525
LYS55
3.142
ILE86
4.310
MET108
4.065
GLU109
3.345
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| Ligand Name: Trans-4-[(4-{4-[3-(Methylsulfonyl)propoxy]-1h-Indazol-1-Yl}pyrimidin-2-Yl)amino]cyclohexanol | Ligand Info | |||||
| Structure Description | Crystal structure of JNK1 in complex with JIP1 peptide and 4-{4-[4-(3-Methanesulfonyl-propoxy)-indazol-1-yl]-pyrimidin-2-ylamino}-cyclohexan | PDB:4HYU | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [13] |
| PDB Sequence |
NNFYSVEIGD
17 STFTVLKRYQ27 NLKPIGSGAQ37 GIVCAAYDAI47 LERNVAIKKL57 SRPFQNQTHA 67 KRAYRELVLM77 KCVNHKNIIG87 LLNVFTPQKS97 LEEFQDVYIV107 MELMDANLCQ 117 VIQMELDHER127 MSYLLYQMLC137 GIKHLHSAGI147 IHRDLKPSNI157 VVKSDCTLKI 167 LDFGLTRYYR192 APEVILGMGY202 KENVDIWSVG212 CIMGEMIKGG222 VLFPGTDHID 232 QWNKVIEQLG242 TPCPEFMKKL252 QPTVRTYVEN262 RPKYAGYSFE272 KLFPDVLFPL 289 KASQARDLLS299 KMLVIDASKR309 ISVDEALQHP319 YINVWYDPSE329 AEAPPREHTI 349 EEWKELIYKE359 VM
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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 .1BK or .1BK2 or .1BK3 or :31BK;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:40 or .A:53 or .A:55 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:158 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: Methyl 3-(4-{[(1r,2s,3s,5s,7s)-5-Aminotricyclo[3.3.1.1~3,7~]dec-2-Yl]carbamoyl}benzyl)-4-Oxo-1-Phenyl-1,4-Dihydro-1,8-Naphthyridine-2-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of JNK1beta-JIP in complex with an azaquinolone inhbitor | PDB:4E73 | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [14] |
| PDB Sequence |
NNFYSVEIGD
17 STFTVLKRYQ27 NLKPIGSGAQ37 GIVCAAYDAI47 LERNVAIKKL57 SRPFQNQTHA 67 KRAYRELVLM77 KCVNHKNIIG87 LLNVFTPQKS97 LEEFQDVYIV107 MELMDANLCQ 117 VIQMELDHER127 MSYLLYQMLC137 GIKHLHSAGI147 IHRDLKPSNI157 VVKSDCTLKI 167 LDFGLARYYR192 APEVILGMGY202 KENVDIWSVG212 CIMGEMIKGG222 VLFPGTDHID 232 QWNKVIEQLG242 TPCPEFMKKL252 QPTVRTYVEN262 RPKYAGYSFE272 KLFPDVLFPK 290 ASQARDLLSK300 MLVIDASKRI310 SVDEALQHPY320 INVWYDPSEA330 EREHTIEEWK 353 ELIYKEVM
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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 .0NR or .0NR2 or .0NR3 or :30NR;style chemicals stick;color identity;select .A:30 or .A:32 or .A:33 or .A:34 or .A:35 or .A:40 or .A:42 or .A:51 or .A:53 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:155 or .A:158 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: Trans-4-[(4-{4-[4-(Methylsulfonyl)piperidin-1-Yl]-1h-Indol-1-Yl}pyrimidin-2-Yl)amino]cyclohexanol | Ligand Info | |||||
| Structure Description | Crystal structure of JNK1 in complex with JIP1 peptide and 4-{4-[4-(4-Methanesulfonyl-piperidin-1-yl)-indol-1-yl]-pyrimidin-2-ylamino}-cyclohexan | PDB:4IZY | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [15] |
| PDB Sequence |
NNFYSVEIGD
17 STFTVLKRYQ27 NLKPIGSGAQ37 GIVCAAYDAI47 LERNVAIKKL57 SRPFQNQTHA 67 KRAYRELVLM77 KCVNHKNIIG87 LLNVFTPQKS97 LEEFQDVYIV107 MELMDANLCQ 117 VIQMELDHER127 MSYLLYQMLC137 GIKHLHSAGI147 IHRDLKPSNI157 VVKSDCTLKI 167 LDFGLTRYYR192 APEVILGMGY202 KENVDIWSVG212 CIMGEMIKGG222 VLFPGTDHID 232 QWNKVIEQLG242 TPCPEFMKKL252 QPTVRTYVEN262 RPKYAGYSFE272 KLFPDVLFPL 289 KASQARDLLS299 KMLVIDASKR309 ISVDEALQHP319 YINVWYDPSE329 AEAPPREHTI 349 EEWKELIYKE359 VM
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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 .1J2 or .1J22 or .1J23 or :31J2;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:40 or .A:53 or .A:55 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:158 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: Trans-4-{[4-(1h-Indazol-1-Yl)pyrimidin-2-Yl]amino}cyclohexanol | Ligand Info | |||||
| Structure Description | Crystal structure of JNK1 in complex with JIP1 peptide and 4-(4-Indazol-1-yl-pyrimidin-2-ylamino)-cyclohexan | PDB:4HYS | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [13] |
| PDB Sequence |
NNFYSVEIGD
17 STFTVLKRYQ27 NLKPIGSGAQ37 GIVCAAYDAI47 LERNVAIKKL57 SRPFQNQTHA 67 KRAYRELVLM77 KCVNHKNIIG87 LLNVFTPQKS97 LEEFQDVYIV107 MELMDANLCQ 117 VIQMELDHER127 MSYLLYQMLC137 GIKHLHSAGI147 IHRDLKPSNI157 VVKSDCTLKI 167 LDFGLTRYYR192 APEVILGMGY202 KENVDIWSVG212 CIMGEMIKGG222 VLFPGTDHID 232 QWNKVIEQLG242 TPCPEFMKKL252 QPTVRTYVEN262 RPKYAGYSFE272 KLFPDVLFPK 290 ASQARDLLSK300 MLVIDASKRI310 SVDEALQHPY320 INVWYDPSEA330 EAPPREHTIE 350 EWKELIYKEV360 M
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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 .1BJ or .1BJ2 or .1BJ3 or :31BJ;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:40 or .A:53 or .A:55 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:158 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: Methyl 7-Fluoro-3-{4-[(2-Hydroxyethyl)sulfonyl]benzyl}-4-Oxo-1-Phenyl-1,4-Dihydroquinoline-2-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of JNK1 in complex with JIP1 peptide and 7-Fluoro-3-[4-(2-hydroxy-ethanesulfonyl)-benzyl]-4-oxo-1-phenyl-1,4-dihydro-quinoline-2-carboxylic acid methyl ester | PDB:4G1W | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [16] |
| PDB Sequence |
NNFYSVEIGD
17 STFTVLKRYQ27 NLKPIGSGAQ37 GIVCAAYDAI47 LERNVAIKKL57 SRPFQNQTHA 67 KRAYRELVLM77 KCVNHKNIIG87 LLNVFTPQKS97 LEEFQDVYIV107 MELMDANLCQ 117 VIQMELDHER127 MSYLLYQMLC137 GIKHLHSAGI147 IHRDLKPSNI157 VVKSDCTLKI 167 LDFGLTRYYR192 APEVILGMGY202 KENVDIWSVG212 CIMGEMIKGG222 VLFPGTDHID 232 QWNKVIEQLG242 TPCPEFMKKL252 QPTVRTYVEN262 RPKYAGYSFE272 KLFPDVLFPL 289 KASQARDLLS299 KMLVIDASKR309 ISVDEALQHP319 YINVWYDPSE329 AEAPPREHTI 349 EEWKELIYKE359 VM
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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 .G1W or .G1W2 or .G1W3 or :3G1W;style chemicals stick;color identity;select .A:30 or .A:32 or .A:33 or .A:34 or .A:35 or .A:40 or .A:42 or .A:53 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:155 or .A:158 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: N-[1-(4-Fluorophenyl)cyclopropyl]-4-[(Trans-4-Hydroxycyclohexyl)amino]imidazo[1,2-A]quinoxaline-8-Carboxamide | Ligand Info | |||||
| Structure Description | Co-crystal Structure of JNK1 and AX13587 | PDB:4L7F | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [17] |
| PDB Sequence |
SLDNNFYSVE
14 IGDSTFTVLK24 RYQNLKPIGS34 GAQGIVCAAY44 DAILERNVAI54 KKLSRPFQNQ 64 THAKRAYREL74 VLMKCVNHKN84 IIGLLNVFTP94 QKSLEEFQDV104 YIVMELMDAN 114 LCQVIQMELD124 HERMSYLLYQ134 MLCGIKHLHS144 AGIIHRDLKP154 SNIVVKSDCT 164 LKILDFGLVV187 TRYYRAPEVI197 LGMGYKENVD207 LWSVGCIMGE217 MVCHKILFPG 227 RDYIDQWNKV237 IEQLGTPCPE247 FMKKLQPTVR257 TYVENRPKYA267 GYSFEKLFPD 277 VLFPADSEHN287 KLKASQARDL297 LSKMLVIDAS307 KRISVDEALQ317 HPYINVWYDP 327 SEAEAPPPKI337 PDKQLDEREH347 TIEEWKELIY357 KEVMDWRKGI367 ITIT |
|||||
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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 .1V5 or .1V52 or .1V53 or :31V5;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:37 or .A:38 or .A:39 or .A:40 or .A:42 or .A:53 or .A:55 or .A:56 or .A:57 or .A:69 or .A:73 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:117 or .A:155 or .A:156 or .A:158 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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ILE32
3.294
GLY33
4.980
SER34
3.057
GLN37
2.875
GLY38
3.110
ILE39
3.562
VAL40
2.882
ALA42
4.814
ALA53
3.635
LYS55
2.782
LYS56
3.320
LEU57
3.101
ARG69
4.958
GLU73
3.165
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| Ligand Name: 3-(Carbamoylamino)-5-Phenylthiophene-2-Carboxamide | Ligand Info | |||||
| Structure Description | JNK1 in complex with inhibitor | PDB:3PZE | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [18] |
| PDB Sequence |
DNNFYSVEIG
16 DSTFTVLKRY26 QNLKPIGSGA36 QGIVCAAYDA46 ILERNVAIKK56 LSRPFQNQTH 66 AKRAYRELVL76 MKCVNHKNII86 GLLNVFTPQK96 SLEEFQDVYI106 VMELMDANLC 116 QVIQMELDHE126 RMSYLLYQML136 CGIKHLHSAG146 IIHRDLKPSN156 IVVKSDCTLK 166 ILDFGLSFMM182 TVTRYYRAPE195 VILGMGYKEN205 VDLWSVGCIM215 GEMVCHKILF 225 PGRDYIDQWN235 KVIEQLGTPC245 PEFMKKLQPT255 VRTYVENRPK265 YAGYSFEKLF 275 PDVLFPADSE285 HNKLKASQAR295 DLLSKMLVID305 ASKRISVDEA315 LQHPYINVWY 325 DPSEAEAPPP335 KIPDKQLDER345 EHTIEEWKEL355 IYKEVMD
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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 .CFK or .CFK2 or .CFK3 or :3CFK;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:35 or .A:38 or .A:40 or .A:53 or .A:55 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:113 or .A:114 or .A:117 or .A:158 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural Basis for the Selective Inhibition of c-Jun N-Terminal Kinase 1 Determined by Rigid DARPin-DARPin Fusions. J Mol Biol. 2018 Jul 6;430(14):2128-2138. | ||||
| REF 2 | Specificity of linear motifs that bind to a common mitogen-activated protein kinase docking groove. Sci Signal. 2012 Oct 9;5(245):ra74. | ||||
| REF 3 | Structural basis for the selective inhibition of JNK1 by the scaffolding protein JIP1 and SP600125. EMBO J. 2004 Jun 2;23(11):2185-95. | ||||
| REF 4 | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics. Nat Chem Biol. 2014 Oct;10(10):853-60. | ||||
| REF 5 | Structural and functional analysis of the natural JNK1 inhibitor quercetagetin. J Mol Biol. 2013 Jan 23;425(2):411-23. | ||||
| REF 6 | 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 7 | Discovery of potent, highly selective, and orally bioavailable pyridine carboxamide c-Jun NH2-terminal kinase inhibitors. J Med Chem. 2006 Jul 27;49(15):4455-8. | ||||
| REF 8 | Discovery of a new class of 4-anilinopyrimidines as potent c-Jun N-terminal kinase inhibitors: Synthesis and SAR studies. Bioorg Med Chem Lett. 2007 Feb 1;17(3):668-72. | ||||
| REF 9 | Synthesis and SAR of 1,9-dihydro-9-hydroxypyrazolo[3,4-b]quinolin-4-ones as novel, selective c-Jun N-terminal kinase inhibitors. Bioorg Med Chem Lett. 2006 May 15;16(10):2590-4. | ||||
| REF 10 | Aminopyridine-based c-Jun N-terminal kinase inhibitors with cellular activity and minimal cross-kinase activity. J Med Chem. 2006 Jun 15;49(12):3563-80. | ||||
| REF 11 | Optimization of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine IGF-1R tyrosine kinase inhibitors towards JNK selectivity. Bioorg Med Chem Lett. 2009 Jan 15;19(2):360-4. | ||||
| REF 12 | 4-Phenyl-7-azaindoles as potent, selective and bioavailable IKK2 inhibitors demonstrating good in vivo efficacy. Bioorg Med Chem Lett. 2012 Aug 15;22(16):5222-6. | ||||
| REF 13 | Development of amino-pyrimidine inhibitors of c-Jun N-terminal kinase (JNK): kinase profiling guided optimization of a 1,2,3-benzotriazole lead. Bioorg Med Chem Lett. 2013 Mar 1;23(5):1486-92. | ||||
| REF 14 | Identification of an Adamantyl Azaquinolone JNK Selective Inhibitor. ACS Med Chem Lett. 2012 Aug 8;3(9):764-8. | ||||
| REF 15 | Development of indole/indazole-aminopyrimidines as inhibitors of c-Jun N-terminal kinase (JNK): optimization for JNK potency and physicochemical properties. Bioorg Med Chem Lett. 2013 Jun 15;23(12):3565-9. | ||||
| REF 16 | Crystal structure of JNK1 in complex with JIP1 peptide and inhibitor | ||||
| REF 17 | Hit-to-lead optimization and kinase selectivity of imidazo[1,2-a]quinoxalin-4-amine derived JNK1 inhibitors. Bioorg Med Chem Lett. 2013 Sep 15;23(18):5217-22. | ||||
| REF 18 | Discovery of checkpoint kinase inhibitor (S)-5-(3-fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide (AZD7762) by structure-based design and optimization of thiophenecarboxamide ureas. J Med Chem. 2012 Jun 14;55(11):5130-42. | ||||
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