Structure of PDB 4w4v Chain A Binding Site BS01

Receptor Information
>4w4v Chain A (length=342) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYL
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGYKENV
DIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTV
RNYVENRPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDP
AKRISVDDALQHPYINVWYDQLDEREHTIEEWKELIYKEVMN
Ligand information
Ligand ID3H8
InChIInChI=1S/C23H19ClN6O2/c1-15-11-17(9-10-25-15)27-22(31)16-5-4-6-19(12-16)30-14-18(13-26-30)28-23(32)29-21-8-3-2-7-20(21)24/h2-14H,1H3,(H,25,27,31)(H2,28,29,32)
InChIKeyXMZFQCOWVFCHQO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccccc1NC(=O)Nc2cn(nc2)c4cccc(C(=O)Nc3ccnc(c3)C)c4
CACTVS 3.385Cc1cc(NC(=O)c2cccc(c2)n3cc(NC(=O)Nc4ccccc4Cl)cn3)ccn1
OpenEye OEToolkits 1.9.2Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc4Cl
FormulaC23 H19 Cl N6 O2
Name3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide
ChEMBLCHEMBL3355165
DrugBank
ZINCZINC000215992370
PDB chain4w4v Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4w4v Structural Basis and Biological Consequences for JNK2/3 Isoform Selective Aminopyrazoles.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		I70 G73 Q75 V78 A91 K93 I124 L144 M146 L148 M149 D150 A151 L206
Binding residue
(residue number reindexed from 1)		I26 G29 Q31 V34 A47 K49 I80 L100 M102 L104 M105 D106 A107 L162
Annotation score1
Binding affinityMOAD: ic50=866nM
PDBbind-CN: -logKd/Ki=6.94,IC50=115nM
BindingDB: IC50=866nM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D145 K147 N150 D163 T182
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004707 MAP kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4w4v, PDBe:4w4v, PDBj:4w4v
PDBsum4w4v
PubMed25623238
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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