Structure of PDB 3v6s Chain B Binding Site BS01

Receptor Information
>3v6s Chain B (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYL
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLAVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMV
RHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGL
TFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHP
YINVWYDPAEVEAPPPQIQLDEREHTIEEWKELIYKEVMNS
Ligand information
Ligand ID0F0
InChIInChI=1S/C28H29N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-4,6-8,10-16,18-19H,5,9,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)
InChIKeyQHAGMZSIDYTUPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3nccc(n3)c4cccnc4)cc2
ACDLabs 12.01O=C(Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nc(ccn3)c4cccnc4)CCCN(C)C
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nccc(n3)c4cccnc4
FormulaC28 H29 N7 O2
Name3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
ChEMBL
DrugBank
ZINCZINC000095921433
PDB chain3v6s Chain B 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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PDB3v6s Discovery of potent and selective covalent inhibitors of JNK.
Resolution2.97 Å
Binding residue
(original residue number in PDB)		V78 A91 M149 N152 C154 Q155 L206 I261
Binding residue
(residue number reindexed from 1)		V34 A47 M105 N108 C110 Q111 L162 I204
Annotation score1
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 T169
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:3v6s, PDBe:3v6s, PDBj:3v6s
PDBsum3v6s
PubMed22284361
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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