Structure of PDB 7ksk Chain A Binding Site BS01

Receptor Information
>7ksk Chain A (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNQFYSVEVDSTFTVLKRYQNLKPIGSGIVCAAYDAVLDRNVAIKKLSRP
FQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMEL
MDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVK
SDCTLKILDFGLASFMMTPVVTRYYRAPEVILGMGYKENVDIWSVGCIMG
EMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKY
AGLTFPKLFPDSLFPDSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQ
HPYINVWDPAEEQLDEREHTIEEWKELIYKEVMN
Ligand information
Ligand IDX3V
InChIInChI=1S/C18H16ClN5O3S/c19-14-3-1-2-4-15(14)23-18(26)22-11-6-20-24(7-11)13-5-16(28-10-13)17(25)21-12-8-27-9-12/h1-7,10,12H,8-9H2,(H,21,25)(H2,22,23,26)
InChIKeyFPVKFPPNOMNINZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2c(cc(C(NC1COC1)=O)s2)n4ncc(NC(Nc3c(cccc3)Cl)=O)c4
CACTVS 3.385Clc1ccccc1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)Cl
FormulaC18 H16 Cl N5 O3 S
Name4-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide
ChEMBLCHEMBL4753641
DrugBank
ZINC
PDB chain7ksk Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ksk Thiophene-Pyrazolourea Derivatives as Potent, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		I70 A91 K93 I124 L144 M146 M149 D150 A151 L206
Binding residue
(residue number reindexed from 1)		I25 A43 K45 I76 L96 M98 M101 D102 A103 L158
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D141 K143 N146 D159 T172
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004705 JUN kinase activity
GO:0004707 MAP kinase activity
GO:0004708 MAP kinase kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0000165 MAPK cascade
GO:0006468 protein phosphorylation
GO:0007165 signal transduction
GO:0007254 JNK cascade
GO:0009416 response to light stimulus
GO:0016310 phosphorylation
GO:0033554 cellular response to stress
GO:0038095 Fc-epsilon receptor signaling pathway
GO:0042752 regulation of circadian rhythm
GO:0048511 rhythmic process
GO:0090398 cellular senescence
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ksk, PDBe:7ksk, PDBj:7ksk
PDBsum7ksk
PubMed33488960
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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