Structure of PDB 2h96 Chain B Binding Site BS02

Receptor Information
>2h96 Chain B (length=357) 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
DLWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTV
RTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDA
SKRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELI
YKEVMDL
Ligand information
Ligand ID893
InChIInChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)
InChIKeyVEGKZYFYGCWXMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1nc(OCC)c(C#N)cc1)NCc2cc(OC)ccc2OC
OpenEye OEToolkits 1.5.0CCOc1c(ccc(n1)C(=O)NCc2cc(ccc2OC)OC)C#N
CACTVS 3.341CCOc1nc(ccc1C#N)C(=O)NCc2cc(OC)ccc2OC
FormulaC18 H19 N3 O4
Name5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE;
5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE;
5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE
ChEMBLCHEMBL209740
DrugBankDB07276
ZINCZINC000014960015
PDB chain2h96 Chain B Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2h96 Discovery of potent, highly selective, and orally bioavailable pyridine carboxamide c-Jun NH2-terminal kinase inhibitors.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I32 V40 A53 M108 L110 M111 D112 A113 N114 V158 L168
Binding residue
(residue number reindexed from 1)		I26 V34 A47 M102 L104 M105 D106 A107 N108 V152 L162
Annotation score1
Binding affinityBindingDB: IC50=230nM
Enzymatic activity
Catalytic site (original residue number in PDB) N156 D169
Catalytic site (residue number reindexed from 1) N150 D163
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
View graph for
Biological Process
External links
PDB RCSB:2h96, PDBe:2h96, PDBj:2h96
PDBsum2h96
PubMed16854050
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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