Structure of PDB 2gmx Chain B Binding Site BS02

Receptor Information
>2gmx 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 ID877
InChIInChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)
InChIKeyGKODDLYLEKSDJL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N
ACDLabs 10.04Brc1c(OC)cc(c(OC)c1)CC(=O)Nc2nc(OCC)c(C#N)c(c2)N
CACTVS 3.341CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N
FormulaC18 H19 Br N4 O4
NameN-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE
ChEMBLCHEMBL382639
DrugBankDB07272
ZINCZINC000014960080
PDB chain2gmx Chain B Residue 1001 [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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PDB2gmx Aminopyridine-Based c-Jun N-Terminal Kinase Inhibitors with Cellular Activity and Minimal Cross-Kinase Activity.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		I32 V40 A53 K55 M108 L110 M111 D112 A113 V158 L168
Binding residue
(residue number reindexed from 1)		I26 V34 A47 K49 M102 L104 M105 D106 A107 V152 L162
Annotation score1
Binding affinityBindingDB: IC50=77nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2gmx, PDBe:2gmx, PDBj:2gmx
PDBsum2gmx
PubMed16759099
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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