Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T00663 | Target Info | |||
| Target Name | Stress-activated protein kinase JNK3 (JNK3) | ||||
| Synonyms | Stress-activated protein kinase 1b; SAPK1b; PRKM10; Mitogen-activated protein kinase 10; MAPK 10; MAP kinase p49 3F12; MAP kinase 10; JNK3A; C-Jun N-terminal kinase 3 | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | MAPK10 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine monophosphate | Ligand Info | |||||
| Structure Description | The crystal structure of AMP-bound JNK3 | PDB:4KKE | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLARTA214 SFMMTPYVVT226 RYYRAPEVIL236 GMGYKENVDI246 WSVGCIMGEM 256 VRHKILFPGR266 DYIDQWNKVI276 EQLGTPCPEF286 MKKLQPTVRN296 YVENRPKYAG 306 LTFPKLFPDS316 LFPADSEHNK326 LKASQARDLL336 SKMLVIDPAK346 RISVDDALQH 356 PYINVWYDPA366 EVEAPPPQIY376 DKQLDEREHT386 IEEWKELIYK396 EVMN |
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ILE70
3.497
GLY71
3.619
SER72
3.369
GLY73
3.426
ALA74
4.231
GLY76
4.844
VAL78
3.602
ALA91
3.548
LYS93
3.029
ILE124
4.077
MET146
3.834
|
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| Ligand Name: CC-930 | Ligand Info | |||||
| Structure Description | Crystal Structure of JNK3 complexed with CC-930, an orally active anti-fibrotic JNK inhibitor | PDB:3TTI | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGAQ75 GIVCAAYDAV85 LDRNVAIKKL95 SRPFQNQTHA 105 KRAYRELVLM115 KCVNHKNIIS125 LLNVFTPQKT135 LEEFQDVYLV145 MELMDANLCQ 155 VIQMELDHER165 MSYLLYQMLC175 GIKHLHSAGI185 IHRDLKPSNI195 VVKSDCTLKI 205 LDFGLASFMM220 TPYVVTRYYR230 APEVILGMGY240 KENVDIWSVG250 CIMGEMVRHK 260 ILFPGRDYID270 QWNKVIEQLG280 TPCPEFMKKL290 QPTVRNYVEN300 RPKYAGLTFP 310 KLFPDSLFPA320 DSEHNKLKAS330 QARDLLSKML340 VIDPAKRISV350 DDALQHPYIN 360 VWYDPAEVEA370 PPPREHTIEE389 WKELIYKEVM399 N
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ILE70
3.652
GLY71
3.748
VAL78
3.482
ALA91
3.308
ILE92
4.065
LYS93
3.285
MET115
3.630
ILE124
3.293
LEU126
3.547
LEU144
3.373
VAL145
4.887
|
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| Ligand Name: PMID25991433-Compound-F1 | Ligand Info | |||||
| Structure Description | Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury | PDB:3TTJ | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
NQFYSVEVST
57 FTVLKRYQNL67 KPIGSGAQGI77 VCAAYDAVLD87 RNVAIKKLSR97 PFQNQTHAKR 107 AYRELVLMKC117 VNHKNIISLL127 NVFTPQKTLE137 EFQDVYLVME147 LMDANLCQVI 157 QMELDHERMS167 YLLYQMLCGI177 KHLHSAGIIH187 RDLKPSNIVV197 KSDCTLKILD 207 FGLASFMMVT226 RYYRAPEVIL236 GMGYKENVDI246 WSVGCIMGEM256 VRHKILFPGR 266 DYIDQWNKVI276 EQLGTPCPEF286 MKKLQPTVRN296 YVENRPKYAG306 LTFPKLFPDS 316 LFPADSEHNK326 LKASQARDLL336 SKMLVIDPAK346 RISVDDALQH356 PYINVWYDPA 366 EVEAPPEHTI387 EEWKELIYKE397 VMN
|
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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 .JBI or .JBI2 or .JBI3 or :3JBI;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:78 or .A:91 or .A:92 or .A:93 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:193 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.927
GLY71
3.544
SER72
4.968
VAL78
3.301
ALA91
3.349
ILE92
4.079
LYS93
3.673
ILE124
3.374
LEU126
4.371
LEU144
3.863
VAL145
4.916
|
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| Ligand Name: L-betagamma-meATP | Ligand Info | |||||
| Structure Description | Crystal structure of JNK3 in complex with AMP-PCP | PDB:6EQ9 | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [4] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGAQ75 GIVCAAYDAV85 LDRNVAIKKL95 SRPFQNQTHA 105 KRAYRELVLM115 KCVNHKNIIS125 LLNVFTPQKT135 LEEFQDVYLV145 MELMDANLCQ 155 VIQMELDHER165 MSYLLYQMLC175 GIKHLHSAGI185 IHRDLKPSNI195 VVKSDCTLKI 205 LDFGLARTAG215 TSFMVTRYYR230 APEVILGMGY240 KENVDIWSVG250 CIMGEMVRHK 260 ILFPGRDYID270 QWNKVIEQLG280 TPCPEFMKKL290 QPTVRNYVEN300 RPKYAGLTFP 310 KLFPDSLFPA320 DSEHNKLKAS330 QARDLLSKML340 VIDPAKRISV350 DDALQHPYIN 360 VWYDPAEVEA370 PPPQIYDKQL380 DEREHTIEEW390 KELIYKEVMN400 |
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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 .ACP or .ACP2 or .ACP3 or :3ACP;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:76 or .A:78 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:152 or .A:155 or .A:191 or .A:193 or .A:194 or .A:196 or .A:206 or .A:207; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE70
3.629
GLY71
3.671
SER72
3.931
GLY73
3.338
ALA74
3.382
GLN75
2.440
GLY76
3.181
VAL78
3.728
ALA91
3.451
LYS93
2.638
ILE124
3.768
MET146
3.671
|
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| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | THE STRUCTURE OF JNK3 IN COMPLEX WITH AN IMIDAZOLE-PYRIMIDINE INHIBITOR | PDB:4Z9L | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [5] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLSFMM220 VTRYYRAPEV234 ILGMGYKENV244 DIWSVGCIMG254 EMVRHKILFP 264 GRDYIDQWNK274 VIEQLGTPCP284 EFMKKLQPTV294 RNYVENRPKY304 AGLTFPKLFP 314 DSLFDSEHNK326 LKASQARDLL336 SKMLVIDPAK346 RISVDDALQH356 PYINVWYDPA 366 EVEAPPPHTI387 EEWKELIYKE397 VMN
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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 .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:154 or .A:157 or .A:191 or .A:192 or .A:193 or .A:194 or .A:226 or .A:228 or .A:229 or .A:255 or .A:261; 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: 2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One | Ligand Info | |||||
| Structure Description | The structure of JNK3 in complex with a dihydroanthrapyrazole inhibitor | PDB:1PMV | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [5] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLASFM219 MTPYVVTRYY229 RAPEVILGMG239 YKENVDIWSV249 GCIMGEMVRH 259 KILFPGRDYI269 DQWNKVIEQL279 GTPCPEFMKK289 LQPTVRNYVE299 NRPKYAGLTF 309 PKLFPDSLFP319 ADSEHNKLKA329 SQARDLLSKM339 LVIDPAKRIS349 VDDALQHPYI 359 NVWYDPAEVE369 APPPQQLDER383 EHTIEEWKEL393 IYKEVMN
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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:70 or .A:78 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 9-(4-Hydroxyphenyl)-2,7-Phenanthroline | Ligand Info | |||||
| Structure Description | The crystal structure of JNK3 in complex with a phenantroline inhibitor | PDB:1PMU | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [5] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLARTP222 YVVTRYYRAP232 EVILGMGYKE242 NVDIWSVGCI252 MGEMVRHKIL 262 FPGRDYIDQW272 NKVIEQLGTP282 CPEFMKKLQP292 TVRNYVENRP302 KYAGLTFPKL 312 FPDSLFPADS322 EHNKLKASQA332 RDLLSKMLVI342 DPAKRISVDD352 ALQHPYINVW 362 YDPAEVEAPP372 PQDEREHTIE388 EWKELIYKEV398 MN
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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 .9HP or .9HP2 or .9HP3 or :39HP;style chemicals stick;color identity;select .A:70 or .A:73 or .A:74 or .A:75 or .A:78 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; 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-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors | PDB:7KSI | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [6] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLASFM219 MTPYVVTRYY229 RAPEVILGMG239 YKENVDIWSV249 GCIMGEMVRH 259 KILFPGRDYI269 DQWNKVIEQL279 GTPCPEFMKK289 LQPTVRNYVE299 NRPKYAGLTF 309 PKLFPDSLFP319 ADSEHNKLKA329 SQARDLLSKM339 LVIDPAKRIS349 VDDALQHPYI 359 NVWYDPAEVE369 APPPQLDERE384 HTIEEWKELI394 YKEVMN
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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 .X3S or .X3S2 or .X3S3 or :3X3S;style chemicals stick;color identity;select .A:70 or .A:71 or .A:78 or .A:79 or .A:80 or .A:91 or .A:92 or .A:93 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE70
2.390
GLY71
3.971
VAL78
2.559
CYS79
4.856
ALA80
2.979
ALA91
2.597
ILE92
3.222
LYS93
2.405
MET115
3.483
ILE124
2.426
LEU126
2.605
LEU144
2.345
|
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| Ligand Name: 4-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors | PDB:7KSK | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [6] |
| PDB Sequence |
DNQFYSVEVD
55 STFTVLKRYQ65 NLKPIGSGIV78 CAAYDAVLDR88 NVAIKKLSRP98 FQNQTHAKRA 108 YRELVLMKCV118 NHKNIISLLN128 VFTPQKTLEE138 FQDVYLVMEL148 MDANLCQVIQ 158 MELDHERMSY168 LLYQMLCGIK178 HLHSAGIIHR188 DLKPSNIVVK198 SDCTLKILDF 208 GLASFMMTPV224 VTRYYRAPEV234 ILGMGYKENV244 DIWSVGCIMG254 EMVRHKILFP 264 GRDYIDQWNK274 VIEQLGTPCP284 EFMKKLQPTV294 RNYVENRPKY304 AGLTFPKLFP 314 DSLFPDSEHN325 KLKASQARDL335 LSKMLVIDPA345 KRISVDDALQ355 HPYINVWDPA 366 EEQLDEREHT386 IEEWKELIYK396 EVMN
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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 .X3V or .X3V2 or .X3V3 or :3X3V;style chemicals stick;color identity;select .A:68 or .A:70 or .A:78 or .A:80 or .A:89 or .A:91 or .A:92 or .A:93 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS68
4.209
ILE70
2.806
VAL78
2.444
ALA80
3.669
ASN89
4.596
ALA91
2.644
ILE92
3.263
LYS93
2.601
MET115
3.753
ILE124
2.390
LEU126
2.631
|
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| Ligand Name: 4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | Thiophenyl-Pyrazolourea Derivatives as Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors | PDB:7KSJ | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [6] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLASFM219 MTPYVVTRYY229 RAPEVILGMG239 YKENVDIWSV249 GCIMGEMVRH 259 KILFPGRDYI269 DQWNKVIEQL279 GTPCPEFMKK289 LQPTVRNYVE299 NRPKYAGLTF 309 PKLFPDSLFP319 ADSEHNKLKA329 SQARDLLSKM339 LVIDPAKRIS349 VDDALQHPYI 359 NVWYDPAEVE369 APPPQLDERE384 HTIEEWKELI394 YKEVMN
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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 .X3Y or .X3Y2 or .X3Y3 or :3X3Y;style chemicals stick;color identity;select .A:68 or .A:70 or .A:78 or .A:80 or .A:91 or .A:92 or .A:93 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS68
4.800
ILE70
3.398
VAL78
2.954
ALA80
4.655
ALA91
3.245
ILE92
3.911
LYS93
3.584
MET115
4.538
ILE124
3.505
LEU126
4.078
LEU144
3.393
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| Ligand Name: 3-(4-{[(2-Chlorophenyl)carbamoyl]amino}-1h-Pyrazol-1-Yl)-N-{1-[(3s)-Pyrrolidin-3-Yl]-1h-Pyrazol-4-Yl}benzamide | Ligand Info | |||||
| Structure Description | Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: SAR Studies on Aminopyrazole Derivatives | PDB:4WHZ | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [7] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLASFM219 MTPYVVTRYY229 RAPEVILGMG239 YKENVDIWSV249 GCIMGEMVRH 259 KILFPGRDYI269 DQWNKVIEQL279 GTPCPEFMKK289 LQPTVRNYVE299 NRPKYAGLTF 309 PKLFPDSLFP319 ADSEHNKLKA329 SQARDLLSKM339 LVIDPAKRIS349 VDDALQHPYI 359 NVWYDPAEVE369 APPPREHTIE388 EWKELIYKEV398 MN
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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 .3NL or .3NL2 or .3NL3 or :33NL;style chemicals stick;color identity;select .A:70 or .A:73 or .A:78 or .A:80 or .A:89 or .A:91 or .A:92 or .A:93 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE70
3.307
GLY73
4.926
VAL78
3.005
ALA80
4.304
ASN89
2.553
ALA91
2.591
ILE92
3.540
LYS93
3.359
MET115
4.377
ILE124
3.043
LEU126
3.332
LEU144
2.953
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|||||
| Ligand Name: 4-(4-methyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of JNK3 in complex with a pyridinylimidazole inhibitor | PDB:6EMH | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [4] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIIVCAA81 YDAVLDRNVA91 IKKLSRPFQN101 QTHAKRAYRE 111 LVLMKCVNHK121 NIISLLNVFT131 PQKTLEEFQD141 VYLVMELMDA151 NLCQVIQMEL 161 DHERMSYLLY171 QMLCGIKHLH181 SAGIIHRDLK191 PSNIVVKSDC201 TLKILDFGLA 211 RTAGTSFMVT226 RYYRAPEVIL236 GMGYKENVDI246 WSVGCIMGEM256 VRHKILFPGR 266 DYIDQWNKVI276 EQLGTPCPEF286 MKKLQPTVRN296 YVENRPKYAG306 LTFPKLFPDS 316 LFPADSEHNK326 LKASQARDLL336 SKMLVIDPAK346 RISVDDALQH356 PYINVWYDPA 366 EVEAPPPQIY376 DKQLDEREHT386 IEEWKELIYK396 EVMN
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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 .BGE or .BGE2 or .BGE3 or :3BGE;style chemicals stick;color identity;select .A:70 or .A:78 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-Ethyl-4-{[4-(1h-Indol-3-Yl)-5-Iodopyrimidin-2-Yl]amino}piperidine-1-Carboxamide | Ligand Info | |||||
| Structure Description | The MAP kinase JNK3 as target for halogen bonding | PDB:4X21 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [8] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGAQ75 GIVCAAYDAV85 LDRNVAIKKL95 SRPFQNQTHA 105 KRAYRELVLM115 KCVNHKNIIS125 LLNVFTPQKT135 LEEFQDVYLV145 MELMDANLCQ 155 VIQMELDHER165 MSYLLYQMLC175 GIKHLHSAGI185 IHRDLKPSNI195 VVKSDCTLKI 205 LDFGLVTRYY229 RAPEVILGMG239 YKENVDIWSV249 GCIMGEMVRH259 KILFPGRDYI 269 DQWNKVIEQL279 GTPCPEFMKK289 LQPTVRNYVE299 NRPKYAGLTF309 PKLFPDSLFP 319 ADSEHNKLKA329 SQARDLLSKM339 LVIDPAKRIS349 VDDALQHPYI359 NVWYDPAEVE 369 APPPQIDERE384 HTIEEWKELI394 YKEVMN
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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 .3WH or .3WH2 or .3WH3 or :33WH;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:78 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:154 or .A:155 or .A:196 or .A:206; 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-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of JNK3 in complex with a pyridinylimidazole inhibitor | PDB:6EKD | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [4] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGAQ75 GIVCAAYDAV85 LDRNVAIKKL95 SRPFQNQTHA 105 KRAYRELVLM115 KCVNHKNIIS125 LLNVFTPQKT135 LEEFQDVYLV145 MELMDANLCQ 155 VIQMELDHER165 MSYLLYQMLC175 GIKHLHSAGI185 IHRDLKPSNI195 VVKSDCTLKI 205 LDFGLVTRYY229 RAPEVILGMG239 YKENVDIWSV249 GCIMGEMVRH259 KILFPGRDYI 269 DQWNKVIEQL279 GTPCPEFMKK289 LQPTVRNYVE299 NRPKYAGLTF309 PKLFPDSLFP 319 ADSEHNKLKA329 SQARDLLSKM339 LVIDPAKRIS349 VDDALQHPYI359 NVWYDDEREH 385 TIEEWKELIY395 KEVMN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B9K or .B9K2 or .B9K3 or :3B9K;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:76 or .A:78 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:193 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2-Methylpyridin-4-Yl)-3-{4-[(Phenylcarbamoyl)amino]-1h-Pyrazol-1-Yl}benzamide | Ligand Info | |||||
| Structure Description | JNK2/3 in complex with N-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}benzamide | PDB:4W4W | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [9] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLARTA214 SFMMTPYVVT226 RYYRAPEVIL236 GMGYKENVDI246 WSVGCIMGEM 256 VRHKILFPGR266 DYIDQWNKVI276 EQLGTPCPEF286 MKKLQPTVRN296 YVENRPKYAG 306 LTFPKLFPDS316 LFPADSEHNK326 LKASQARDLL336 SKMLVIDPAK346 RISVDDALQH 356 PYINVWYDPA366 EVEAPPPQLD381 EREHTIEEWK391 ELIYKEVMN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3HJ or .3HJ2 or .3HJ3 or :33HJ;style chemicals stick;color identity;select .A:70 or .A:78 or .A:80 or .A:89 or .A:91 or .A:92 or .A:93 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.565
VAL78
3.774
ALA80
4.332
ASN89
4.424
ALA91
3.485
ILE92
4.496
LYS93
3.700
ILE124
3.220
LEU126
3.749
LEU144
3.575
VAL145
4.459
|
|||||
| Ligand Name: 3-(4-{[(2-Chlorophenyl)carbamoyl]amino}-1h-Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)benzamide | Ligand Info | |||||
| Structure Description | JNK2/3 in complex with 3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide | PDB:4W4V | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [9] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLARTA214 GTSFMMTPYV224 VTRYYRAPEV234 ILGMGYKENV244 DIWSVGCIMG 254 EMVRHKILFP264 GRDYIDQWNK274 VIEQLGTPCP284 EFMKKLQPTV294 RNYVENRPKY 304 AGLTFPKLFP314 DSLFPADSEH324 NKLKASQARD334 LLSKMLVIDP344 AKRISVDDAL 354 QHPYINVWYD364 QLDEREHTIE388 EWKELIYKEV398 MN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3H8 or .3H82 or .3H83 or :33H8;style chemicals stick;color identity;select .A:70 or .A:72 or .A:73 or .A:74 or .A:75 or .A:78 or .A:80 or .A:89 or .A:91 or .A:92 or .A:93 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.703
SER72
4.162
GLY73
3.256
ALA74
3.426
GLN75
2.896
VAL78
3.779
ALA80
4.452
ASN89
4.632
ALA91
3.455
ILE92
4.218
LYS93
3.571
MET115
4.632
ILE124
3.382
|
|||||
| Ligand Name: 1-{trans-4-[(8-Cyclopentyl-7-Oxo-7,8-Dihydropyrido[2,3-D]pyrimidin-2-Yl)amino]cyclohexyl}-3-Propan-2-Ylurea | Ligand Info | |||||
| Structure Description | Pyridopyrimidinone Derivatives as Potent and Selective c-Jun N-Terminal Kinase (JNK) inhibitors | PDB:4Y46 | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [10] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLARTA214 SFMMTPYVVT226 RYYRAPEVIL236 GMGYKENVDI246 WSVGCIMGEM 256 VRHKILFPGR266 DYIDQWNKVI276 EQLGTPCPEF286 MKKLQPTVRN296 YVENRPKYAG 306 LTFPKLFPDS316 LFPADSEHNK326 LKASQARDLL336 SKMLVIDPAK346 RISVDDALQH 356 PYINVWYDQL380 DEREHTIEEW390 KELIYKEVMN400
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4F2 or .4F22 or .4F23 or :34F2;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:78 or .A:80 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:193 or .A:194 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(Trans-4-{[7-Oxo-8-(Propan-2-Yl)-7,8-Dihydropyrido[2,3-D]pyrimidin-2-Yl]amino}cyclohexyl)-3-Propan-2-Ylurea | Ligand Info | |||||
| Structure Description | Pyridopyrimidinone Derivatives as Potent and Selective c-Jun N-Terminal Kinase (JNK) inhibitors | PDB:4Y5H | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | No | [10] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLARTA214 SFMMTPYVVT226 RYYRAPEVIL236 GMGYKENVDI246 WSVGCIMGEM 256 VRHKILFPGR266 DYIDQWNKVI276 EQLGTPCPEF286 MKKLQPTVRN296 YVENRPKYAG 306 LTFPKLFPDS316 LFPADSEHNK326 LKASQARDLL336 SKMLVIDPAK346 RISVDDALQH 356 PYINVWYDPA366 EVEAPPPQLD381 EREHTIEEWK391 ELIYKEVMN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .519 or .5192 or .5193 or :3519;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:78 or .A:80 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:193 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(4-{[(4-Methylphenyl)carbamoyl]amino}-1h-Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)benzamide | Ligand Info | |||||
| Structure Description | JNK2/3 in complex with 3-(4-{[(4-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide | PDB:4W4Y | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [9] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLARTA214 GTSFMMTPYV224 VTRYYRAPEV234 ILGMGYKENV244 DIWSVGCIMG 254 EMVRHKILFP264 GRDYIDQWNK274 VIEQLGTPCP284 EFMKKLQPTV294 RNYVENRPKY 304 AGLTFPKLFP314 DSLFPADSEH324 NKLKASQARD334 LLSKMLVIDP344 AKRISVDDAL 354 QHPYINVWYD364 PAEVEAPPPL380 DEREHTIEEW390 KELIYKEVMN400 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3HQ or .3HQ2 or .3HQ3 or :33HQ;style chemicals stick;color identity;select .A:70 or .A:72 or .A:73 or .A:74 or .A:78 or .A:80 or .A:89 or .A:91 or .A:92 or .A:93 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.708
SER72
3.659
GLY73
3.435
ALA74
3.671
VAL78
3.625
ALA80
4.489
ASN89
4.842
ALA91
3.518
ILE92
4.837
LYS93
3.636
MET115
4.371
ILE124
3.663
LEU126
3.577
|
|||||
| Ligand Name: 3-(4-{[(4-Fluorophenyl)carbamoyl]amino}-1h-Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)benzamide | Ligand Info | |||||
| Structure Description | JNK2/3 in complex with 3-(4-{[(4-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide | PDB:4W4X | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [9] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLARTA214 GTSFMMTPYV224 VTRYYRAPEV234 ILGMGYKENV244 DIWSVGCIMG 254 EMVRHKILFP264 GRDYIDQWNK274 VIEQLGTPCP284 EFMKKLQPTV294 RNYVENRPKY 304 AGLTFPKLFP314 DSLFPADSEH324 NKLKASQARD334 LLSKMLVIDP344 AKRISVDDAL 354 QHPYINVWYD364 PLDEREHTIE388 EWKELIYKEV398 MN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3HN or .3HN2 or .3HN3 or :33HN;style chemicals stick;color identity;select .A:70 or .A:72 or .A:73 or .A:74 or .A:75 or .A:78 or .A:80 or .A:89 or .A:91 or .A:92 or .A:93 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.482
SER72
3.087
GLY73
2.654
ALA74
3.447
GLN75
2.006
VAL78
3.244
ALA80
4.110
ASN89
4.225
ALA91
2.932
ILE92
4.252
LYS93
3.528
MET115
3.893
ILE124
2.630
|
|||||
| Ligand Name: N-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of JNK3 in complex with FMU-001-367 (compound 1) | PDB:7ORF | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [11] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLARTA214 GTSFMMTPYV224 VTRYYRAPEV234 ILGMGYKENV244 DIWSVGCIMG 254 EMVRHKILFP264 GRDYIDQWNK274 VIEQLGTPCP284 EFMKKLQPTV294 RNYVENRPKY 304 AGLTFPKLFP314 DSLFPADSEH324 NKLKASQARD334 LLSKMLVIDP344 AKRISVDDAL 354 QHPYINVWYD364 PAEVEAPPPQ374 DEREHTIEEW390 KELIYKEVMN400 S |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0G3 or .0G32 or .0G33 or :30G3;style chemicals stick;color identity;select .A:70 or .A:78 or .A:91 or .A:92 or .A:93 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:154 or .A:155 or .A:158 or .A:193 or .A:194 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.446
VAL78
3.777
ALA91
3.395
ILE92
4.248
LYS93
2.991
ILE124
3.713
LEU126
3.341
LEU144
3.106
VAL145
3.197
MET146
3.455
GLU147
3.604
LEU148
3.808
|
|||||
| Ligand Name: Cyclopropyl[(3r)-3-({4-[6-Hydroxy-2-(Naphthalen-2-Yl)-1h-Benzimidazol-1-Yl]pyrimidin-2-Yl}amino)piperidin-1-Yl]methanone | Ligand Info | |||||
| Structure Description | The crystal structure of inhibitor-bound JNK3 | PDB:4KKH | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLARTA214 SFMMTPYVVT226 RYYRAPEVIL236 GMGYKENVDI246 WSVGCIMGEM 256 VRHKILFPGR266 DYIDQWNKVI276 EQLGTPCPEF286 MKKLQPTVRN296 YVENRPKYAG 306 LTFPKLFPDS316 LFPADSEHNK326 LKASQARDLL336 SKMLVIDPAK346 RISVDDALQH 356 PYINVWYDPA366 EVEAPPPQKQ379 LDEREHTIEE389 WKELIYKEVM399 N |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1RQ or .1RQ2 or .1RQ3 or :31RQ;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:78 or .A:80 or .A:91 or .A:92 or .A:93 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:193 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS68
4.765
PRO69
3.538
ILE70
3.590
VAL78
3.549
ALA80
4.492
ALA91
3.553
ILE92
4.129
LYS93
3.639
MET115
4.247
ILE124
2.786
LEU126
4.062
LEU144
3.293
|
|||||
| Ligand Name: 4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide | Ligand Info | |||||
| Structure Description | Crystal structure of JNK3 in complex with light-activated covalent inhibitor MR-II-249 with both non-covalent and covalent binding modes (compound 4) | PDB:7ORE | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [11] |
| PDB Sequence |
VDNQFYSVEV
53 GDSTFTVLKR63 YQNLKPIGSG73 AQGIVCAAYD83 AVLDRNVAIK93 KLSRPFQNQT 103 HAKRAYRELV113 LMKCVNHKNI123 ISLLNVFTPQ133 KTLEEFQDVY143 LVMELMDANL 153 CQVIQMELDH163 ERMSYLLYQM173 LCGIKHLHSA183 GIIHRDLKPS193 NIVVKSDCTL 203 KILDFGLART213 AGTSFMMTPY223 VVTRYYRAPE233 VILGMGYKEN243 VDIWSVGCIM 253 GEMVRHKILF263 PGRDYIDQWN273 KVIEQLGTPC283 PEFMKKLQPT293 VRNYVENRPK 303 YAGLTFPKLF313 PDSLFPADSE323 HNKLKASQAR333 DLLSKMLVID343 PAKRISVDDA 353 LQHPYINVWY363 DPAEVEAPPL380 DEREHTIEEW390 KELIYKEVMN400 SE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0EI or .0EI2 or .0EI3 or :30EI;style chemicals stick;color identity;select .A:70 or .A:71 or .A:75 or .A:78 or .A:91 or .A:92 or .A:93 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:154 or .A:155 or .A:193 or .A:194 or .A:196 or .A:206 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
2.582
GLY71
4.622
GLN75
4.296
VAL78
3.586
ALA91
3.414
ILE92
4.252
LYS93
3.692
ILE124
3.527
LEU126
3.905
LEU144
3.207
VAL145
3.396
MET146
3.531
GLU147
3.662
|
|||||
| Ligand Name: (3z)-1-[(6-Fluoro-4h-1,3-Benzodioxin-8-Yl)methyl]-4-[(E)-2-Phenylethenyl]-1h-Indole-2,3-Dione 3-Oxime | Ligand Info | |||||
| Structure Description | JNK3 bound to (Z)-1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3-(hydroxyimino)-4-styrylindolin-2-one | PDB:3G9L | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [13] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGIVCA80 AYDAVLDRNV90 AIKKLSRPFQ100 NQTHAKRAYR 110 ELVLMKCVNH120 KNIISLLNVF130 TPQKTLEEFQ140 DVYLVMELMD150 ANLCQVIQME 160 LDHERMSYLL170 YQMLCGIKHL180 HSAGIIHRDL190 KPSNIVVKSD200 CTLKILDFGL 210 SFMMTVTRYY229 RAPEVILGMG239 YKENVDIWSV249 GCIMGEMVRH259 KILFPGRDYI 269 DQWNKVIEQL279 GTPCPEFMKK289 LQPTVRNYVE299 NRPKYAGLTF309 PKLFPDSLFP 319 ADSEHNKLKA329 SQARDLLSKM339 LVIDPAKRIS349 VDDALQHPYI359 NVWYDPAEVE 369 APPPQIDERE384 HTIEEWKELI394 YKEVMN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J67 or .J672 or .J673 or :3J67;style chemicals stick;color identity;select .X:70 or .X:71 or .X:78 or .X:80 or .X:91 or .X:93 or .X:115 or .X:124 or .X:126 or .X:144 or .X:145 or .X:146 or .X:147 or .X:148 or .X:149 or .X:150 or .X:151 or .X:152 or .X:155 or .X:196 or .X:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.625
GLY71
4.596
VAL78
3.776
ALA80
4.980
ALA91
3.369
LYS93
3.768
MET115
4.143
ILE124
3.676
LEU126
4.484
LEU144
3.857
VAL145
4.839
|
|||||
| Ligand Name: (3e)-5-Fluoro-1-[(6-Fluoro-4h-1,3-Benzodioxin-8-Yl)methyl]-1h-Indole-2,3-Dione 3-Oxime | Ligand Info | |||||
| Structure Description | JNK-3 bound to (Z)-5-fluoro-1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3-(hydroxyimino)indolin-2-one | PDB:3G90 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [13] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSQGI77 VCAAYDAVLD87 RNVAIKKLSR97 PFQNQTHAKR 107 AYRELVLMKC117 VNHKNIISLL127 NVFTPQKTLE137 EFQDVYLVME147 LMDANLCQVI 157 QMELDHERMS167 YLLYQMLCGI177 KHLHSAGIIH187 RDLKPSNIVV197 KSDCTLKILD 207 FGLASFMMTP222 YVVTRYYRAP232 EVILGMGYKE242 NVDIWSVGCI252 MGEMVRHKIL 262 FPGRDYIDQW272 NKVIEQLGTP282 CPEFMKKLQP292 TVRNYVENRP302 KYAGLTFPKL 312 FPDSLFPADS322 EHNKLKASQA332 RDLLSKMLVI342 DPAKRISVDD352 ALQHPYINVW 362 YDPAEVEAPP372 PQIQLDEREH385 TIEEWKELIY395 KEVMN
|
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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 .J72 or .J722 or .J723 or :3J72;style chemicals stick;color identity;select .X:70 or .X:75 or .X:78 or .X:80 or .X:91 or .X:124 or .X:146 or .X:147 or .X:148 or .X:149 or .X:150 or .X:151 or .X:152 or .X:155 or .X:196 or .X:197 or .X:206; 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-{[5-Chloro-4-(1h-Indol-3-Yl)pyrimidin-2-Yl]amino}-N-Ethylpiperidine-1-Carboxamide | Ligand Info | |||||
| Structure Description | Synthesis and SAR of Aminopyrimidines as Novel c-Jun N-Terminal Kinase (JNK) Inhibitors | PDB:2P33 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [14] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLASFM219 MTPYVVTRYY229 RAPEVILGMG239 YKENVDIWSV249 GCIMGEMVRH 259 KILFPGRDYI269 DQWNKVIEQL279 GTPCPEFMKK289 LQPTVRNYVE299 NRPKYAGLTF 309 PKLFPDSLFP319 ADSEHNKLKA329 SQARDLLSKM339 LVIDPAKRIS349 VDDALQHPYI 359 NVWYREHTIE388 EWKELIYKEV398 MN
|
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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 .J07 or .J072 or .J073 or :3J07;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:78 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-Benzyl-4-[4-(3-Chlorophenyl)-1h-Pyrazol-3-Yl]-1h-Pyrrole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of JNK3 bound to N-benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide | PDB:2OK1 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [15] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGAQGI77 VCAAYDAVLD87 RNVAIKKLSR97 PFQNQTHAKR 107 AYRELVLMKC117 VNHKNIISLL127 NVFTPQKTLE137 EFQDVYLVME147 LMDANLCQVI 157 QMELDHERMS167 YLLYQMLCGI177 KHLHSAGIIH187 RDLKPSNIVV197 KSDCTLKILD 207 FGLAVTRYYR230 APEVILGMGY240 KENVDIWSVG250 CIMGEMVRHK260 ILFPGRDYID 270 QWNKVIEQLG280 TPCPEFMKKL290 QPTVRNYVEN300 RPKYAGLTFP310 KLFPDSLFPA 320 DSEHNKLKAS330 QARDLLSKML340 VIDPAKRISV350 DDALQHPYIN360 VWYDPAEVEA 370 PPPDEREHTI387 EEWKELIYKE397 VMN
|
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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 .33A or .33A2 or .33A3 or :333A;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:73 or .A:74 or .A:78 or .A:80 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3z)-1-[(6-Fluoro-4h-1,3-Benzodioxin-8-Yl)methyl]-4-Phenyl-1h-Indole-2,3-Dione 3-Oxime | Ligand Info | |||||
| Structure Description | JNK3 bound to (Z)-1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3-(hydroxyimino)-4-phenylindolin-2-one | PDB:3G9N | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [13] |
| PDB Sequence |
DNQFYSVEVG
10 DSTFTVLKRY20 QNLKPIGSGQ31 GIVCAAYDAV41 LDRNVAIKKL51 SRPFQNQTHA 61 KRAYRELVLM71 KCVNHKNIIS81 LLNVFTPQKT91 LEEFQDVYLV101 MELMDANLCQ 111 VIQMELDHER121 MSYLLYQMLC131 GIKHLHSAGI141 IHRDLKPSNI151 VVKSDCTLKI 161 LDFGLASFMM176 TPYVVTRYYR186 APEVILGMGY196 KENVDIWSVG206 CIMGEMVRHK 216 ILFPGRDYID226 QWNKVIEQLG236 TPCPEFMKKL246 QPTVRNYVEN256 RPKYAGLTFP 266 KLFPDSLFPA276 DSEHNKLKAS286 QARDLLSKML296 VIDPAKRISV306 DDALQHPYIN 316 VWYDPAEVEA326 PPPKQLDERE340 HTIEEWKELI350 YKEVMN
|
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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 .J88 or .J882 or .J883 or :3J88;style chemicals stick;color identity;select .A:26 or .A:27 or .A:31 or .A:34 or .A:47 or .A:49 or .A:80 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:108 or .A:111 or .A:152 or .A:162; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide | Ligand Info | |||||
| Structure Description | IRAK-4 Inhibitors (Part II)- A structure based assessment of imidazo[1,2 a]pyridine binding | PDB:3CGO | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [16] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLASFM219 MTPYVVTRYY229 RAPEVILGMG239 YKENVDIWSV249 GCIMGEMVRH 259 KILFPGRDYI269 DQWNKVIEQL279 GTPCPEFMKK289 LQPTVRNYVE299 NRPKYAGLTF 309 PKLFPDSLFP319 ADSEHNKLKA329 SQARDLLSKM339 LVIDPAKRIS349 VDDALQHPYI 359 NVWYREHTIE388 EWKELIYKEV398 MN
|
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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 .JNO or .JNO2 or .JNO3 or :3JNO;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:78 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine | Ligand Info | |||||
| Structure Description | IRAK-4 Inhibitors (Part II)- A structure based assessment of imidazo[1,2 a]pyridine binding | PDB:3CGF | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [16] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLASFM219 MTPYVVTRYY229 RAPEVILGMG239 YKENVDIWSV249 GCIMGEMVRH 259 KILFPGRDYI269 DQWNKVIEQL279 GTPCPEFMKK289 LQPTVRNYVE299 NRPKYAGLTF 309 PKLFPDSLFP319 ADSEHNKLKA329 SQARDLLSKM339 LVIDPAKRIS349 VDDALQHPYI 359 NVWYDPAEVE369 APPPQLDERE384 HTIEEWKELI394 YKEVMN
|
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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 .JNF or .JNF2 or .JNF3 or :3JNF;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:76 or .A:78 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:193 or .A:194 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(6-Chloro-1-Oxo-4-Phenyl-3-Propanoylisoquinolin-2(1h)-Yl)methyl]benzoic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of human JNK3 complexed with an isoquinolone inhibitor | PDB:2ZDT | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [17] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLASFM219 MTPYVVTRYY229 RAPEVILGMG239 YKENVDIWSV249 GCIMGEMVRH 259 KILFPGRDYI269 DQWNKVIEQL279 GTPCPEFMKK289 LQPTVRNYVE299 NRPKYAGLTF 309 PKLFPDSLFP319 ADSEHNKLKA329 SQARDLLSKM339 LVIDPAKRIS349 VDDALQHPYI 359 NVWYDPAEVE369 APPPREHTIE388 EWKELIYKEV398 MN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .46C or .46C2 or .46C3 or :346C;style chemicals stick;color identity;select .A:68 or .A:70 or .A:71 or .A:72 or .A:73 or .A:78 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:193 or .A:194 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS68
2.782
ILE70
3.341
GLY71
3.517
SER72
3.515
GLY73
4.295
VAL78
3.598
ALA91
3.384
LYS93
4.259
ILE124
4.210
MET146
3.636
GLU147
3.500
|
|||||
| Ligand Name: N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of human JNK3 complexed with N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine | PDB:3DA6 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [18] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGGI77 VCAAYDAVLD87 RNVAIKKLSR97 PFQNQTHAKR 107 AYRELVLMKC117 VNHKNIISLL127 NVFTPQKTLE137 EFQDVYLVME147 LMDANLCQVI 157 QMELDHERMS167 YLLYQMLCGI177 KHLHSAGIIH187 RDLKPSNIVV197 KSDCTLKILD 207 FGLARTVVTR227 YYRAPEVILG237 MGYKENVDIW247 SVGCIMGEMV257 RHKILFPGRD 267 YIDQWNKVIE277 QLGTPCPEFM287 KKLQPTVRNY297 VENRPKYAGL307 TFPKLFPDSL 317 FPADSEHNKL327 KASQARDLLS337 KMLVIDPAKR347 ISVDDALQHP357 YINVWYDPAR 383 EHTIEEWKEL393 IYKEVMNS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BZ9 or .BZ92 or .BZ93 or :3BZ9;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:78 or .A:91 or .A:93 or .A:95 or .A:107 or .A:108 or .A:111 or .A:115 or .A:124 or .A:126 or .A:144 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:193 or .A:194 or .A:196 or .A:206 or .A:207; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.814
GLY71
3.329
SER72
3.911
VAL78
3.392
ALA91
3.688
LYS93
2.679
LEU95
3.047
ARG107
4.705
ALA108
3.822
GLU111
3.436
MET115
3.827
ILE124
3.842
LEU126
4.480
|
|||||
| Ligand Name: Cyclohexyl-{4-[5-(3,4-dichlorophenyl)-2-piperidin-4-YL-3-propyl-3H-imidazol-4-YL]-pyrimidin-2-YL}amine | Ligand Info | |||||
| Structure Description | THE STRUCTURE OF JNK3 IN COMPLEX WITH AN IMIDAZOLE-PYRIMIDINE INHIBITOR | PDB:4Z9L | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [5] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLSFMM220 VTRYYRAPEV234 ILGMGYKENV244 DIWSVGCIMG254 EMVRHKILFP 264 GRDYIDQWNK274 VIEQLGTPCP284 EFMKKLQPTV294 RNYVENRPKY304 AGLTFPKLFP 314 DSLFDSEHNK326 LKASQARDLL336 SKMLVIDPAK346 RISVDDALQH356 PYINVWYDPA 366 EVEAPPPHTI387 EEWKELIYKE397 VMN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .880 or .8802 or .8803 or :3880;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:76 or .A:78 or .A:91 or .A:92 or .A:93 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:193 or .A:194 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
2.619
GLY71
3.061
SER72
3.071
GLY73
2.925
ALA74
4.932
GLY76
4.435
VAL78
3.008
ALA91
2.939
ILE92
3.719
LYS93
3.374
MET115
4.966
ILE124
3.068
LEU126
3.745
LEU144
3.302
|
|||||
| Ligand Name: N-{3-Cyano-6-[3-(1-Piperidinyl)propanoyl]-4,5,6,7-Tetrahydrothieno[2,3-C]pyridin-2-Yl}1-Naphthalenecarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human JNK3 complexed with N-{3-cyano-6-[3-(1-piperidinyl)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-1-naphthalenecarboxamide | PDB:2O0U | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [19] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGAQ75 GIVCAAYDAV85 LDRNVAIKKL95 SRPFQNQTHA 105 KRAYRELVLM115 KCVNHKNIIS125 LLNVFTPQKT135 LEEFQDVYLV145 MELMDANLCQ 155 VIQMELDHER165 MSYLLYQMLC175 GIKHLHSAGI185 IHRDLKPSNI195 VVKSDCTLKI 205 LDFGLARFMM220 TPYVVTRYYR230 APEVILGMGY240 KENVDIWSVG250 CIMGEMVRHK 260 ILFPGRDYID270 QWNKVIEQLG280 TPCPEFMKKL290 QPTVRNYVEN300 RPKYAGLTFP 310 KLFPDSLFPA320 DSEHNKLKAS330 QARDLLSKML340 VIDPAKRISV350 DDALQHPYIN 360 VWYREHTIEE389 WKELIYKEVM399 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C0M or .C0M2 or .C0M3 or :3C0M;style chemicals stick;color identity;select .A:70 or .A:71 or .A:78 or .A:91 or .A:92 or .A:93 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.388
GLY71
5.000
VAL78
3.729
ALA91
3.333
ILE92
4.171
LYS93
3.640
MET115
3.759
ILE124
4.275
LEU126
3.780
LEU144
3.361
VAL145
4.272
|
|||||
| Ligand Name: 3-{5-[(2-Fluorophenyl)amino]-1h-Indazol-1-Yl}-N-(3,4,5-Trimethoxyphenyl)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of JNK3 with indazole inhibitor, SR-3737 | PDB:3FI3 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [20] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGIVC79 AAYDAVLDRN89 VAIKKLSRPF99 QNQTHAKRAY 109 RELVLMKVNH120 KNIISLLNVF130 TPQKTLEEFQ140 DVYLVMELMD150 ANLQVIQMEL 161 DHERMSYLLY171 QMLGIKHLHS182 AGIIHRDLKP192 SNIVVKSDTL203 KILDFGLARV 225 TRYYRAPEVI235 LGMGYKENVD245 IWSVGCIMGE255 MVRHKILFPG265 RDYIDQWNKV 275 IEQLGTPCPE285 FMKKLQPTVR295 NYVENRPKYA305 GLTFPKLFPD315 SLFPADSEHN 325 KLKASQARDL335 LSKMLVIDPA345 KRISVDDALQ355 HPYINVWYPP373 QIYDKQLDER 383 EHTIEEWKEL393 IYKEVMNS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JK2 or .JK22 or .JK23 or :3JK2;style chemicals stick;color identity;select .A:68 or .A:70 or .A:78 or .A:80 or .A:89 or .A:91 or .A:92 or .A:93 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS68
4.147
ILE70
3.594
VAL78
3.912
ALA80
3.872
ASN89
4.115
ALA91
3.536
ILE92
4.761
LYS93
3.547
MET115
4.020
ILE124
3.341
LEU126
4.110
LEU144
3.592
|
|||||
| Ligand Name: Hydroxyethylcysteine | Ligand Info | |||||
| Structure Description | Crystal structure of JNK3 with indazole inhibitor, SR-3737 | PDB:3FI3 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [20] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGIVC79 AAYDAVLDRN89 VAIKKLSRPF99 QNQTHAKRAY 109 RELVLMKVNH120 KNIISLLNVF130 TPQKTLEEFQ140 DVYLVMELMD150 ANLQVIQMEL 161 DHERMSYLLY171 QMLGIKHLHS182 AGIIHRDLKP192 SNIVVKSDTL203 KILDFGLARV 225 TRYYRAPEVI235 LGMGYKENVD245 IWSVGCIMGE255 MVRHKILFPG265 RDYIDQWNKV 275 IEQLGTPCPE285 FMKKLQPTVR295 NYVENRPKYA305 GLTFPKLFPD315 SLFPADSEHN 325 KLKASQARDL335 LSKMLVIDPA345 KRISVDDALQ355 HPYINVWYPP373 QIYDKQLDER 383 EHTIEEWKEL393 IYKEVMNS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OCY or .OCY2 or .OCY3 or :3OCY;style chemicals stick;color identity;select .A:113 or .A:114 or .A:115 or .A:116 or .A:118 or .A:119 or .A:120 or .A:122 or .A:152 or .A:153 or .A:155 or .A:156 or .A:157 or .A:158 or .A:159 or .A:165 or .A:168 or .A:169 or .A:170 or .A:171 or .A:172 or .A:173 or .A:174 or .A:176 or .A:177 or .A:178 or .A:179 or .A:183 or .A:192 or .A:193 or .A:197 or .A:198 or .A:199 or .A:200 or .A:202 or .A:203 or .A:229 or .A:255 or .A:261 or .A:354 or .A:374 or .A:375 or .A:376 or .A:377 or .A:380; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL113
3.288
LEU114
3.182
MET115
3.537
LYS116
1.329
VAL118
1.325
ASN119
3.537
HIS120
2.883
ASN122
3.672
ASN152
3.073
LEU153
1.329
GLN155
1.327
VAL156
3.394
ILE157
3.599
GLN158
3.670
MET159
4.497
ARG165
3.434
TYR168
3.450
LEU169
3.475
LEU170
4.779
TYR171
2.936
GLN172
2.956
MET173
3.271
LEU174
1.335
GLY176
1.326
ILE177
3.312
LYS178
3.452
HIS179
3.089
ALA183
4.766
PRO192
3.449
SER193
3.836
VAL197
4.033
LYS198
2.882
SER199
3.085
ASP200
1.317
THR202
1.353
LEU203
3.582
TYR229
2.844
GLU255
3.521
ILE261
4.390
LEU354
4.291
GLN374
3.301
ILE375
4.155
TYR376
3.928
ASP377
3.828
LEU380
4.251
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of JNK3 in complex with an imidazole-pyrimidine inhibitor | PDB:1PMN | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [5] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLASFM219 MTPYVVTRYY229 RAPEVILGMG239 YKENVDIWSV249 GCIMGEMVRH 259 KILFPGRDYI269 DQWNKVIEQL279 GTPCPEFMKK289 LQPTVRNYVE299 NRPKYAGLTF 309 PKLFPDSLFP319 ADSEHNKLKA329 SQARDLLSKM339 LVIDPAKRIS349 VDDALQHPYI 359 NVWYDPAEVE369 APQLDEREHT386 IEEWKELIYK396 EVMN
|
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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 .984 or .9842 or .9843 or :3984;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:78 or .A:91 or .A:92 or .A:93 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:193 or .A:194 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.234
GLY71
4.051
SER72
3.354
GLY73
4.432
VAL78
3.700
ALA91
2.828
ILE92
3.551
LYS93
3.533
ILE124
3.486
LEU126
3.402
LEU144
3.269
VAL145
4.033
|
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| Ligand Name: N-{4-[(3-{2-[(Trans-4-Aminocyclohexyl)amino]pyrimidin-4-Yl}pyridin-2-Yl)oxy]naphthalen-1-Yl}benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of human JNK3 in complex with a benzenesulfonamide inhibitor. | PDB:4U79 | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [21] |
| PDB Sequence |
VDNQFYSVEV
53 GDSTFTVLKR63 YQNLKPIGSG73 GIVCAAYDAV85 LDRNVAIKKL95 SRPFQNQTHA 105 KRAYRELVLM115 KCVNHKNIIS125 LLNVFTPQKT135 LEEFQDVYLV145 MELMDANLCQ 155 VIQMELDHER165 MSYLLYQMLC175 GIKHLHSAGI185 IHRDLKPSNI195 VVKSDCTLKI 205 LDFGLARTVT226 RYYRAPEVIL236 GMGYKENVDI246 WSVGCIMGEM256 VRHKILFPGR 266 DYIDQWNKVI276 EQLGTPCPEF286 MKKLQPTVRN296 YVENRPKYAG306 LTFPKLFPDS 316 LFPADSEHNK326 LKASQARDLL336 SKMLVIDPAK346 RISVDDALQH356 PYINVWYDPA 366 EVEAPPLDER383 EHTIEEWKEL393 IYKEVMN
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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 .3EL or .3EL2 or .3EL3 or :33EL;style chemicals stick;color identity;select .A:70 or .A:71 or .A:78 or .A:91 or .A:92 or .A:93 or .A:95 or .A:107 or .A:111 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206 or .A:207; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.946
GLY71
4.826
VAL78
3.536
ALA91
3.753
ILE92
4.803
LYS93
2.641
LEU95
4.166
ARG107
3.186
GLU111
3.391
MET115
3.737
ILE124
3.547
LEU126
4.395
LEU144
3.382
|
|||||
| Ligand Name: 1-(3-Bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline | Ligand Info | |||||
| Structure Description | Crystal structure of human Jnk3 complexed with a 1-aryl-3,4- dihydroisoquinoline inhibitor | PDB:2WAJ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [22] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGGI77 VCAAYDAVLD87 RNVAIKKLSR97 PFQNQTHAKR 107 AYRELVLMKC117 VNHKNIISLL127 NVFTPQKTLE137 EFQDVYLVME147 LMDANLCQVI 157 QMELDHERMS167 YLLYQMLCGI177 KHLHSAGIIH187 RDLKPSNIVV197 KSDCTLKILD 207 FGLARTSFMM220 TPYVVTRYYR230 APEVILGMGY240 KENVDIWSVG250 CIMGEMVRHK 260 ILFPGRDYID270 QWNKVIEQLG280 TPCPEFMKKL290 QPTVRNYVEN300 RPKYAGLTFP 310 KLFPDSLFPA320 DSEHNKLKAS330 QARDLLSKML340 VIDPAKRISV350 DDALQHPYIN 360 VWYDPAEVEA370 PPPQDKQLDE382 REHTIEEWKE392 LIYKEVMN
|
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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 .SNB or .SNB2 or .SNB3 or :3SNB;style chemicals stick;color identity;select .A:70 or .A:71 or .A:78 or .A:91 or .A:92 or .A:93 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:193 or .A:196 or .A:206; 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-[(2z)-4-(3-Fluoro-5-Morpholin-4-Ylphenyl)pyrimidin-2(1h)-Ylidene]-4-(3-Morpholin-4-Yl-1h-1,2,4-Triazol-1-Yl)aniline | Ligand Info | |||||
| Structure Description | JNK3 bound to aminopyrimidine inhibitor, SR-3562 | PDB:3KVX | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [23] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGAQ75 GIVCAAYDAV85 LDRNVAIKKL95 SRPFQNQTHA 105 KRAYRELVLM115 KCVNHKNIIS125 LLNVFTPQKT135 LEEFQDVYLV145 MELMDANLQV 156 IQMELDHERM166 SYLLYQMLGI177 KHLHSAGIIH187 RDLKPSNIVV197 KSDTLKILDF 208 GLARVTRYYR230 APEVILGMGY240 KENVDIWSVG250 CIMGEMVRHK260 ILFPGRDYID 270 QWNKVIEQLG280 TPCPEFMKKL290 QPTVRNYVEN300 RPKYAGLTFP310 KLFPDSLFPA 320 DSEHNKLKAS330 QARDLLSKML340 VIDPAKRISV350 DDALQHPYIN360 VWYDPAEERE 384 HTIEEWKELI394 YKEVMNS
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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 .FMY or .FMY2 or .FMY3 or :3FMY;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:78 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:189 or .A:191 or .A:193 or .A:194 or .A:196 or .A:206 or .A:207; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.661
GLY71
3.853
SER72
3.620
GLY73
3.454
ALA74
2.910
GLN75
2.955
VAL78
3.607
ALA91
3.371
LYS93
2.689
ILE124
3.952
MET146
3.876
GLU147
3.380
LEU148
3.818
|
|||||
| Ligand Name: N-(3-Cyano-4,5,6,7-Tetrahydro-1-Benzothien-2-Yl)-2-Fluorobenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human JNK3 complexed with N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide | PDB:2O2U | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [19] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGGI77 VCAAYDAVLD87 RNVAIKKLSR97 PFQNQTHAKR 107 AYRELVLMKC117 VNHKNIISLL127 NVFTPQKTLE137 EFQDVYLVME147 LMDANLCQVI 157 QMELDHERMS167 YLLYQMLCGI177 KHLHSAGIIH187 RDLKPSNIVV197 KSDCTLKILD 207 FGLAVTRYYR230 APEVILGMGY240 KENVDIWSVG250 CIMGEMVRHK260 ILFPGRDYID 270 QWNKVIEQLG280 TPCPEFMKKL290 QPTVRNYVEN300 RPKYAGLTFP310 KLFPDSLFPA 320 DSEHNKLKAS330 QARDLLSKML340 VIDPAKRISV350 DDALQHPYIN360 VWYHTIEEWK 391 ELIYKEVMN
|
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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 .738 or .7382 or .7383 or :3738;style chemicals stick;color identity;select .A:70 or .A:71 or .A:78 or .A:91 or .A:92 or .A:93 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.589
GLY71
4.202
VAL78
3.573
ALA91
3.302
ILE92
4.079
LYS93
3.886
MET115
4.350
ILE124
4.619
LEU126
4.908
LEU144
3.825
VAL145
4.747
|
|||||
| Ligand Name: 4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoquinolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of human JNK3 complexed with an isoquinolone inhibitor | PDB:2ZDU | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [24] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGAQ75 GIVCAAYDAV85 LDRNVAIKKL95 SRPFQNQTHA 105 KRAYRELVLM115 KCVNHKNIIS125 LLNVFTPQKT135 LEEFQDVYLV145 MELMDANLCQ 155 VIQMELDHER165 MSYLLYQMLC175 GIKHLHSAGI185 IHRDLKPSNI195 VVKSDCTLKI 205 LDFGLAVTRY228 YRAPEVILGM238 GYKENVDIWS248 VGCIMGEMVR258 HKILFPGRDY 268 IDQWNKVIEQ278 LGTPCPEFMK288 KLQPTVRNYV298 ENRPKYAGLT308 FPKLFPDSLF 318 PADSEHNKLK328 ASQARDLLSK338 MLVIDPAKRI348 SVDDALQHPY358 INVWYDPAEV 368 EAREHTIEEW390 KELIYKEVMN400
|
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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 .446 or .4462 or .4463 or :3446;style chemicals stick;color identity;select .A:68 or .A:70 or .A:71 or .A:72 or .A:73 or .A:78 or .A:80 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:193 or .A:194 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS68
3.547
ILE70
3.372
GLY71
3.446
SER72
3.456
GLY73
4.009
VAL78
3.930
ALA80
3.298
ALA91
3.475
LYS93
4.290
ILE124
4.324
MET146
3.797
|
|||||
| Ligand Name: 4-{[4-(Dimethylamino)butanoyl]amino}-N-(3-{[4-(Pyridin-3-Yl)pyrimidin-2-Yl]amino}phenyl)benzamide | Ligand Info | |||||
| Structure Description | Discovery of potent and selective covalent inhibitors of JNK | PDB:3V6R | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [25] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLARTA214 GTSFMMVTRY228 YRAPEVILGM238 GYKENVDIWS248 VGCIMGEMVR 258 HKILFPGRDY268 IDQWNKVIEQ278 LGTPCPEFMK288 KLQPTVRNYV298 ENRPKYAGLT 308 FPKLFPDSLF318 PADSEHNKLK328 ASQARDLLSK338 MLVIDPAKRI348 SVDDALQHPY 358 INVWYDPAEV368 EAPPPQIQLD381 EREHTIEEWK391 ELIYKEVMNS401 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CQQ or .CQQ2 or .CQQ3 or :3CQQ;style chemicals stick;color identity;select .A:70 or .A:71 or .A:78 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:154 or .A:155 or .A:191 or .A:192 or .A:193 or .A:196 or .A:206 or .A:226 or .A:229 or .A:255; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.080
GLY71
3.550
VAL78
3.380
ALA91
3.565
LYS93
4.422
ILE124
4.175
MET146
3.925
GLU147
3.128
LEU148
3.787
MET149
2.759
ASP150
3.787
ALA151
4.238
|
|||||
| Ligand Name: 3-{[4-(Dimethylamino)butanoyl]amino}-N-(4-{[4-(Pyridin-3-Yl)pyrimidin-2-Yl]amino}phenyl)benzamide | Ligand Info | |||||
| Structure Description | Discovery of potent and selective covalent inhibitors of JNK | PDB:3V6S | ||||
| Method | X-ray diffraction | Resolution | 2.97 Å | Mutation | No | [25] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGA74 QGIVCAAYDA84 VLDRNVAIKK94 LSRPFQNQTH 104 AKRAYRELVL114 MKCVNHKNII124 SLLNVFTPQK134 TLEEFQDVYL144 VMELMDANLC 154 QVIQMELDHE164 RMSYLLYQML174 CGIKHLHSAG184 IIHRDLKPSN194 IVVKSDCTLK 204 ILDFGLARTA214 GTSFMVTRYY229 RAPEVILGMG239 YKENVDIWSV249 GCIMGEMVRH 259 KILFPGRDYI269 DQWNKVIEQL279 GTPCPEFMKK289 LQPTVRNYVE299 NRPKYAGLTF 309 PKLFPDSLFP319 ADSEHNKLKA329 SQARDLLSKM339 LVIDPAKRIS349 VDDALQHPYI 359 NVWYDPAEVE369 APPPQIQLDE382 REHTIEEWKE392 LIYKEVMNS
|
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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 .0F0 or .0F02 or .0F03 or :30F0;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:75 or .A:76 or .A:78 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:154 or .A:155 or .A:158 or .A:192 or .A:193 or .A:196 or .A:206 or .A:226 or .A:229 or .A:255 or .A:261; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.825
GLY71
3.328
SER72
2.974
GLN75
3.464
GLY76
3.945
VAL78
3.344
ALA91
3.554
LYS93
4.383
ILE124
4.124
MET146
3.925
GLU147
3.098
LEU148
3.781
MET149
2.732
ASP150
3.622
|
|||||
| Ligand Name: N-[4-Cyano-3-(1h-1,2,4-Triazol-5-Yl)thiophen-2-Yl]-2-(2-Oxo-3,4-Dihydroquinolin-1(2h)-Yl)acetamide | Ligand Info | |||||
| Structure Description | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration | PDB:3RTP | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [26] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGIV78 CAAYDAVLDR88 NVAIKKLSRP98 FQNQTHAKRA 108 YRELVLMKCV118 NHKNIISLLN128 VFTPQKTLEE138 FQDVYLVMEL148 MDANLCQVIQ 158 MELDHERMSY168 LLYQMLCGIK178 HLHSAGIIHR188 DLKPSNIVVK198 SDCTLKILDF 208 GLTRYYRAPE233 VILGMGYKEN243 VDIWSVGCIM253 GEMVRHKILF263 PGRDYIDQWN 273 KVIEQLGTPC283 PEFMKKLQPT293 VRNYVENRPK303 YAGLTFPKLF313 PDSLFPADSE 323 HNKLKASQAR333 DLLSKMLVID343 PAKRISVDDA353 LQHPYINVWY363 DPAEVEAPPP 373 LDEREHTIEE389 WKELIYKEVM399 N
|
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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 .34I or .34I2 or .34I3 or :334I;style chemicals stick;color identity;select .A:70 or .A:78 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[4-Methyl-3-(1h-1,2,4-Triazol-5-Yl)thiophen-2-Yl]-2-(2-Oxo-3,4-Dihydroquinolin-1(2h)-Yl)acetamide | Ligand Info | |||||
| Structure Description | Design and Synthesis of a Novel, Orally Efficacious Tri-substituted Thiophene Based JNK Inhibitor | PDB:3PTG | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | No | [27] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGAQ75 GIVCAAYDAV85 LDRNVAIKKL95 SRPFQNQTHA 105 KRAYRELVLM115 KCVNHKNIIS125 LLNVFTPQKT135 LEEFQDVYLV145 MELMDANLCQ 155 VIQMELDHER165 MSYLLYQMLC175 GIKHLHSAGI185 IHRDLKPSNI195 VVKSDCTLKI 205 LDFGLAVTRY228 YRAPEVILGM238 GYKENVDIWS248 VGCIMGEMVR258 HKILFPGRDY 268 IDQWNKVIEQ278 LGTPCPEFMK288 KLQPTVRNYV298 ENRPKYAGLT308 FPKLFPDSLF 318 PAHNKLKASQ331 ARDLLSKMLV341 IDPAKRISVD351 DALQHPYINV361 WYDPAEVEAP 371 PPQIYDKQLD381 EREHTIEEWK391 ELIYKEVMNS401
|
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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 .932 or .9322 or .9323 or :3932;style chemicals stick;color identity;select .A:70 or .A:71 or .A:78 or .A:80 or .A:91 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:193 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[2-(Cyclohexylamino)pyridin-4-Yl]-4-Naphthalen-2-Yl-2-(Tetrahydro-2h-Pyran-4-Yl)-2,4-Dihydro-3h-1,2,4-Triazol-3-One | Ligand Info | |||||
| Structure Description | Highly Selective c-Jun N-Terminal Kinase (JNK) 2 and 3 Inhibitors with In Vitro CNS-like Pharmacokinetic Properties | PDB:3OY1 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [28] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGIV78 CAAYDAVLDR88 NVAIKKLSRP98 FQNQTHAKRA 108 YRELVLMKCV118 NHKNIISLLN128 VFTPQKTLEE138 FQDVYLVMEL148 MDANLCQVIQ 158 MELDHERMSY168 LLYQMLCGIK178 HLHSAGIIHR188 DLKPSNIVVK198 SDCTLKILDF 208 GLVTRYYRAP232 EVILGMGYKE242 NVDIWSVGCI252 MGEMVRHKIL262 FPGRDYIDQW 272 NKVIEQLGTP282 CPEFMKKLQP292 TVRNYVENRP302 KYAGLTFPKL312 FPDSLFPADS 322 EHNKLKASQA332 RDLLSKMLVI342 DPAKRISVDD352 ALQHPYINVW362 YDPAEVEAPP 372 EREHTIEEWK391 ELIYKEVMN
|
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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 .589 or .5892 or .5893 or :3589;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:78 or .A:91 or .A:92 or .A:93 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:193 or .A:194 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE70
3.644
GLY71
4.160
SER72
3.974
VAL78
3.486
ALA91
3.570
ILE92
4.265
LYS93
3.730
MET115
3.737
ILE124
3.514
LEU126
4.267
LEU144
3.616
VAL145
4.200
|
|||||
| Ligand Name: Methyl 3-[2-(2-thienyl)acetamido]thiophene-2-carboxylate | Ligand Info | |||||
| Structure Description | Design and Synthesis of Disubstituted Thiophene and Thiazole Based Inhibitors of JNK for the Treatment of Neurodegenerative Diseases | PDB:3OXI | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [29] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGAQ75 GIVCAAYDAV85 LDRNVAIKKL95 SRPFQNQTHA 105 KRAYRELVLM115 KCVNHKNIIS125 LLNVFTPQKT135 LEEFQDVYLV145 MELMDANLCQ 155 VIQMELDHER165 MSYLLYQMLC175 GIKHLHSAGI185 IHRDLKPSNI195 VVKSDCTLKI 205 LDFGVTRYYR230 APEVILGMGY240 KENVDIWSVG250 CIMGEMVRHK260 ILFPGRDYID 270 QWNKVIEQLG280 TPCPEFMKKL290 QPTVRNYVEN300 RPKYAGLTFP310 KLFPDSLFPH 324 NKLKASQARD334 LLSKMLVIDP344 AKRISVDDAL354 QHPYINVWYD364 PAEVREHTIE 388 EWKELIYKEV398 MN
|
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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 .SYY or .SYY2 or .SYY3 or :3SYY;style chemicals stick;color identity;select .A:70 or .A:71 or .A:78 or .A:91 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(Tert-Butyl)-4-[5-(Pyridin-2-Ylamino)quinolin-3-Yl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | c-Jun N-terminal Kinase 3 with 3,5-Disubstituted Quinoline inhibitor | PDB:2R9S | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [30] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGAQ75 GIVCAAYDAV85 LDRNVAIKKL95 SRPFQNQTHA 105 KRAYRELVLM115 KCVNHKNIIS125 LLNVFTPQKT135 LEEFQDVYLV145 MELMDANLQV 156 IQMELDHERM166 SYLLYQMLGI177 KHLHSAGIIH187 RDLKPSNIVV197 KSDTLKILDF 208 GLARYYRAPE233 VILGMGYKEN243 VDIWSVGCIM253 GEMVRHKILF263 PGRDYIDQWN 273 KVIEQLGTPC283 PEFMKKLQPT293 VRNYVENRPK303 YAGLTFPKLF313 PDSLFPADSE 323 HNKLKASQAR333 DLLSKMLVID343 PAKRISVDDA353 LQHPYINVWY363 DKQLDEREHT 386 IEEWKELIYK396 EVMNS
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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 .255 or .2552 or .2553 or :3255;style chemicals stick;color identity;select .A:66 or .A:68 or .A:70 or .A:71 or .A:78 or .A:80 or .A:89 or .A:91 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Trifluoroacetic Acid | Ligand Info | |||||
| Structure Description | c-Jun N-terminal Kinase 3 with 3,5-Disubstituted Quinoline inhibitor | PDB:2R9S | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [30] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGAQ75 GIVCAAYDAV85 LDRNVAIKKL95 SRPFQNQTHA 105 KRAYRELVLM115 KCVNHKNIIS125 LLNVFTPQKT135 LEEFQDVYLV145 MELMDANLQV 156 IQMELDHERM166 SYLLYQMLGI177 KHLHSAGIIH187 RDLKPSNIVV197 KSDTLKILDF 208 GLARYYRAPE233 VILGMGYKEN243 VDIWSVGCIM253 GEMVRHKILF263 PGRDYIDQWN 273 KVIEQLGTPC283 PEFMKKLQPT293 VRNYVENRPK303 YAGLTFPKLF313 PDSLFPADSE 323 HNKLKASQAR333 DLLSKMLVID343 PAKRISVDDA353 LQHPYINVWY363 DKQLDEREHT 386 IEEWKELIYK396 EVMNS
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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 .TFA or .TFA2 or .TFA3 or :3TFA;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:78 or .A:152 or .A:193 or .A:194 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-{2'-[(4-Fluorophenyl)amino]-4,4'-Bipyridin-2-Yl}-4-Methoxycyclohexanecarboxamide | Ligand Info | |||||
| Structure Description | Inhibitor complex of JNK3 | PDB:2EXC | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [31] |
| PDB Sequence |
DNQFYSVEVG
54 DSTFTVLKRY64 QNLKPIGSGI77 VCAAYDAVLD87 RNVAIKKLSR97 PFQNQTHAKR 107 AYRELVLMKC117 VNHKNIISLL127 NVFTPQKTLE137 EFQDVYLVME147 LMDANLCQVI 157 QMELDHERMS167 YLLYQMLCGI177 KHLHSAGIIH187 RDLKPSNIVV197 KSDCTLKILD 207 FGLAVTRYYR230 APEVILGMGY240 KENVDIWSVG250 CIMGEMVRHK260 ILFPGRDYID 270 QWNKVIEQLG280 TPCPEFMKKL290 QPTVRNYVEN300 RPKYAGLTFP310 KLFPDSLFPA 320 DSEHNKLKAS330 QARDLLSKML340 VIDPAKRISV350 DDALQHPYIN360 VWYDPAEVEA 370 PPPQLDEREH385 TIEEWKELIY395 KEVMN
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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 .JNK or .JNK2 or .JNK3 or :3JNK;style chemicals stick;color identity;select .X:69 or .X:70 or .X:78 or .X:91 or .X:92 or .X:93 or .X:115 or .X:124 or .X:126 or .X:144 or .X:145 or .X:146 or .X:147 or .X:148 or .X:149 or .X:150 or .X:151 or .X:152 or .X:155 or .X:193 or .X:196 or .X:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PRO69
4.832
ILE70
3.323
VAL78
3.374
ALA91
3.642
ILE92
4.730
LYS93
3.549
MET115
4.169
ILE124
3.358
LEU126
3.363
LEU144
3.349
VAL145
3.314
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| Ligand Name: 3-{6-[(2-Chlorophenyl)amino]-1H-indazol-3-YL}-5-{[4-(dimethylamino)butanoyl]amino}benzoic acid | Ligand Info | |||||
| Structure Description | inhibitor complex of JNK3 | PDB:2B1P | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [32] |
| PDB Sequence |
NQFYSVEVGD
55 STFTVLKRYQ65 NLKPIGSGGI77 VCAAYDAVLD87 RNVAIKKLSR97 PFQNQTHAKR 107 AYRELVLMKC117 VNHKNIISLL127 NVFTPQKTLE137 EFQDVYLVME147 LMDANLCQVI 157 QMELDHERMS167 YLLYQMLCGI177 KHLHSAGIIH187 RDLKPSNIVV197 KSDCTLKILD 207 FGLTRYYRAP232 EVILGMGYKE242 NVDIWSVGCI252 MGEMVRHKIL262 FPGRDYIDQW 272 NKVIEQLGTP282 CPEFMKKLQP292 TVRNYVENRP302 KYAGLTFPKL312 FPDSLFPADS 322 EHNKLKASQA332 RDLLSKMLVI342 DPAKRISVDD352 ALQHPYINVW362 YDPAEVEAPP 372 PDEREHTIEE389 WKELIYKEVM399 N
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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 .AIZ or .AIZ2 or .AIZ3 or :3AIZ;style chemicals stick;color identity;select .A:70 or .A:71 or .A:78 or .A:91 or .A:92 or .A:93 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE70
3.813
GLY71
4.079
VAL78
3.789
ALA91
3.447
ILE92
4.248
LYS93
3.605
MET115
4.911
ILE124
3.708
LEU126
4.146
LEU144
3.470
VAL145
4.067
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| Ligand Name: 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide | Ligand Info | |||||
| Structure Description | JNK3 bound to piperazine amide inhibitor, SR2774. | PDB:3FV8 | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [33] |
| PDB Sequence |
.
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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 .JK3 or .JK32 or .JK33 or :3JK3;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:76 or .A:78 or .A:91 or .A:93 or .A:124 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:193 or .A:194 or .A:196 or .A:206; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE70
3.640
GLY71
3.310
SER72
4.667
GLY73
4.461
GLY76
4.905
VAL78
3.622
ALA91
3.800
LYS93
3.975
ILE124
4.278
MET146
3.153
GLU147
3.998
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| Ligand Name: 3-{4-[(Phenylcarbamoyl)amino]-1h-Pyrazol-1-Yl}-N-(3,4,5-Trimethoxyphenyl)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of JNK3 with amino-pyrazole inhibitor, SR-3451 | PDB:3FI2 | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [20] |
| PDB Sequence |
.
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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 .JK1 or .JK12 or .JK13 or :3JK1;style chemicals stick;color identity;select .A:68 or .A:69 or .A:70 or .A:78 or .A:80 or .A:89 or .A:91 or .A:92 or .A:93 or .A:115 or .A:124 or .A:126 or .A:144 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:196 or .A:206; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS68
3.675
PRO69
4.329
ILE70
3.885
VAL78
3.497
ALA80
4.009
ASN89
3.878
ALA91
3.194
ILE92
4.547
LYS93
3.609
MET115
4.429
ILE124
3.318
LEU126
3.809
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The crystal structure of AMP-bound JNK3 | ||||
| REF 2 | Discovery of CC-930, an orally active anti-fibrotic JNK inhibitor. Bioorg Med Chem Lett. 2012 Feb 1;22(3):1433-8. | ||||
| REF 3 | Aminopurine based JNK inhibitors for the prevention of ischemia reperfusion injury. Bioorg Med Chem Lett. 2012 Feb 1;22(3):1427-32. | ||||
| REF 4 | Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38Alpha Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3. ACS Omega. 2018 Jul 31;3(7):7809-7831. | ||||
| REF 5 | The structure of JNK3 in complex with small molecule inhibitors: structural basis for potency and selectivity. Chem Biol. 2003 Aug;10(8):705-12. | ||||
| REF 6 | Thiophene-Pyrazolourea Derivatives as Potent, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors. ACS Med Chem Lett. 2020 Dec 13;12(1):24-29. | ||||
| REF 7 | Design and synthesis of highly potent and isoform selective JNK3 inhibitors: SAR studies on aminopyrazole derivatives. J Med Chem. 2014 Dec 11;57(23):10013-30. | ||||
| REF 8 | Targeting the Gatekeeper MET146 of C-Jun N-Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond. J Am Chem Soc. 2015 Nov 25;137(46):14640-52. | ||||
| REF 9 | Structural basis and biological consequences for JNK2/3 isoform selective aminopyrazoles. Sci Rep. 2015 Jan 27;5:8047. | ||||
| REF 10 | Pyridopyrimidinone Derivatives as Potent and Selective c-Jun N-Terminal Kinase (JNK) Inhibitors. ACS Med Chem Lett. 2015 Mar 2;6(4):413-8. | ||||
| REF 11 | Controlling the Covalent Reactivity of a Kinase Inhibitor with Light. Angew Chem Int Ed Engl. 2021 Sep 6;60(37):20178-20183. | ||||
| REF 12 | The crystal structure of AMP, apo, and inhibitor-bound JNK3 | ||||
| REF 13 | Structure-based design and parallel synthesis of N-benzyl isatin oximes as JNK3 MAP kinase inhibitors. Bioorg Med Chem Lett. 2009 May 15;19(10):2891-5. | ||||
| REF 14 | Synthesis and SAR of aminopyrimidines as novel c-Jun N-terminal kinase (JNK) inhibitors. Bioorg Med Chem Lett. 2007 Jun 15;17(12):3463-7. | ||||
| REF 15 | Flipped out: structure-guided design of selective pyrazolylpyrrole ERK inhibitors. J Med Chem. 2007 Mar 22;50(6):1280-7. | ||||
| REF 16 | IRAK-4 inhibitors. Part II: a structure-based assessment of imidazo[1,2-a]pyridine binding. Bioorg Med Chem Lett. 2008 Jun 1;18(11):3291-5. | ||||
| REF 17 | Discovery, synthesis and biological evaluation of isoquinolones as novel and highly selective JNK inhibitors (2). Bioorg Med Chem. 2008 Apr 15;16(8):4699-714. | ||||
| REF 18 | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase. Bioorg Med Chem Lett. 2009 Jan 15;19(2):424-7. | ||||
| REF 19 | N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3. Bioorg Med Chem Lett. 2007 Mar 1;17(5):1296-301. | ||||
| REF 20 | Structure-activity relationships and X-ray structures describing the selectivity of aminopyrazole inhibitors for c-Jun N-terminal kinase 3 (JNK3) over p38. J Biol Chem. 2009 May 8;284(19):12853-61. | ||||
| REF 21 | Unfolded Protein Response in Cancer: IRE1alpha Inhibition by Selective Kinase Ligands Does Not Impair Tumor Cell Viability. ACS Med Chem Lett. 2014 Sep 24;6(1):68-72. | ||||
| REF 22 | 1-Aryl-3,4-dihydroisoquinoline inhibitors of JNK3. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2230-4. | ||||
| REF 23 | Synthesis, biological evaluation, X-ray structure, and pharmacokinetics of aminopyrimidine c-jun-N-terminal kinase (JNK) inhibitors. J Med Chem. 2010 Jan 14;53(1):419-31. | ||||
| REF 24 | Discovery, synthesis and biological evaluation of isoquinolones as novel and highly selective JNK inhibitors (1). Bioorg Med Chem. 2008 Apr 15;16(8):4715-32. | ||||
| REF 25 | Discovery of potent and selective covalent inhibitors of JNK. Chem Biol. 2012 Jan 27;19(1):140-54. | ||||
| REF 26 | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration. Bioorg Med Chem Lett. 2011 Sep 15;21(18):5521-7. | ||||
| REF 27 | Design and synthesis of a novel, orally active, brain penetrant, tri-substituted thiophene based JNK inhibitor. Bioorg Med Chem Lett. 2011 Mar 15;21(6):1838-43. | ||||
| REF 28 | Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration. Bioorg Med Chem Lett. 2011 Jan 1;21(1):315-9. | ||||
| REF 29 | Design and synthesis of disubstituted thiophene and thiazole based inhibitors of JNK. Bioorg Med Chem Lett. 2010 Dec 15;20(24):7303-7. | ||||
| REF 30 | 3,5-Disubstituted quinolines as novel c-Jun N-terminal kinase inhibitors. Bioorg Med Chem Lett. 2007 Nov 15;17(22):6378-82. | ||||
| REF 31 | Inhibitor complex of JNK3 | ||||
| REF 32 | Design and synthesis of 6-anilinoindazoles as selective inhibitors of c-Jun N-terminal kinase-3. Bioorg Med Chem Lett. 2005 Nov 15;15(22):5095-9. | ||||
| REF 33 | Synthesis and SAR of piperazine amides as novel c-jun N-terminal kinase (JNK) inhibitors. Bioorg Med Chem Lett. 2009 Jun 15;19(12):3344-7. | ||||
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