Structure of PDB 3o2m Chain A Binding Site BS02

Receptor Information
>3o2m Chain A (length=358) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYI
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLARTAGTSFMMEPEVVTRYYRAPEVILGMGYKENV
DIWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPAFMKKLQPTV
RNYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDA
SKRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELI
YKEVMDLE
Ligand information
Ligand ID46A
InChIInChI=1S/C24H27N7/c1-4-5-14-31(24-25-17(2)15-18(3)26-24)16-19-10-12-20(13-11-19)21-8-6-7-9-22(21)23-27-29-30-28-23/h6-13,15H,4-5,14,16H2,1-3H3,(H,27,28,29,30)
InChIKeyZSQBWJVNWXAGKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(cc(n4)C)C
CACTVS 3.370CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(C)cc(C)n4
ACDLabs 12.01n1c(nnn1)c2c(cccc2)c3ccc(cc3)CN(c4nc(cc(n4)C)C)CCCC
FormulaC24 H27 N7
NameN-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}pyrimidin-2-amine
ChEMBLCHEMBL90825
DrugBank
ZINCZINC000013832825
PDB chain3o2m Chain A Residue 701 [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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PDB3o2m Discovery and characterization of non-ATP site inhibitors of the mitogen activated protein (MAP) kinases.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F180 L198 G199 Y230 Q253 V256
Binding residue
(residue number reindexed from 1)		F174 L192 G193 Y224 Q247 V250
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.80,Kd=16uM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D169 T188
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:3o2m, PDBe:3o2m, PDBj:3o2m
PDBsum3o2m
PubMed21090814
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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