Structure of PDB 3fv8 Chain A Binding Site BS01

Receptor Information
>3fv8 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]
NQFYSVEVGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIISLLNVFTPQKTLEEFQDVYLV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLARVTRYYRAPEVILGMGYKENVDIWSVGCIMGEMV
RHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVENRPKYAGL
TFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHP
YINVWYDPAAAAAADEREHTIEEWKELIYKEVMN
Ligand information
Ligand IDJK3
InChIInChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)
InChIKeyMEFJFXHHHNDHEN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc2cccc(Cl)c2N1CCN(CC#C)CC1)c3oc(Br)cc3
OpenEye OEToolkits 1.5.0C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br
CACTVS 3.341Clc1cccc(NC(=O)c2oc(Br)cc2)c1N3CCN(CC3)CC#C
FormulaC18 H17 Br Cl N3 O2
Name5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide
ChEMBLCHEMBL1233749
DrugBankDB08021
ZINCZINC000039258074
PDB chain3fv8 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fv8 Synthesis and SAR of piperazine amides as novel c-jun N-terminal kinase (JNK) inhibitors.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		I70 V78 M146 M149 D150 A151 N152 S193 N194 V196 L206
Binding residue
(residue number reindexed from 1)		I25 V33 M101 M104 D105 A106 N107 S148 N149 V151 L161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.80,IC50=0.16uM
Enzymatic activity
Catalytic site (original residue number in PDB) D189 K191 N194 D207 T226
Catalytic site (residue number reindexed from 1) D144 K146 N149 D162 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

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Molecular Function
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Biological Process
External links
PDB RCSB:3fv8, PDBe:3fv8, PDBj:3fv8
PDBsum3fv8
PubMed19433357
UniProtP53779|MK10_HUMAN Mitogen-activated protein kinase 10 (Gene Name=MAPK10)

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