Structure of PDB 2gmx Chain A Binding Site BS02

Receptor Information
>2gmx Chain A (length=357) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLARTAGTSFMMEPEVVTRYYRAPEVILGMGYKENVD
LWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVR
TYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDAS
KRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIY
KEVMDLE
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 A Residue 901 [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 M108 L110 M111 D112 A113
Binding residue
(residue number reindexed from 1)		I25 M101 L103 M104 D105 A106
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.11,IC50=77nM
BindingDB: IC50=77nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D169 T188
Catalytic site (residue number reindexed from 1) D144 K146 N149 D162 T181
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
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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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