Structure of PDB 8p7j Chain A Binding Site BS01

Receptor Information
>8p7j Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMEVKADDLEPIMELGRGAYGVVEKMRHVPSGQIMAVKRIRATVNSQEQK
RLLMDLDISMRTVDCPFTVTFYGALFREGDVWICMELMDTSLDKFYKQVI
DKGQTIPEDILGKIAVSIVKALEHLHSKLSVIHRDVKPSNVLINALGQVK
MCDFGISGYLKPYMAPERINPELNQKGYSVKSDIWSLGITMIELAILRFP
YDSWGTPFQQLKQVVEEPSPQLPADKFSAEFVDFTSQCLKKNSKERPTYP
ELMQHPFFTLHESKGTDVASFVKLILG
Ligand information
Ligand IDX3K
InChIInChI=1S/C16H13N3O/c1-2-15(20)19-12-5-3-4-11(10-12)13-6-8-17-16-14(13)7-9-18-16/h2-10H,1H2,(H,17,18)(H,19,20)
InChIKeyJFALFLGHYNWCLU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C=CC(=O)Nc1cccc(c1)c2ccnc3[nH]ccc23
OpenEye OEToolkits 2.0.7C=CC(=O)Nc1cccc(c1)c2ccnc3c2cc[nH]3
FormulaC16 H13 N3 O
NameN-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide;
N-(3-(1h-pyrrolo[2,3-B]pyridin-4-yl)phenyl)acrylamide
ChEMBL
DrugBank
ZINC
PDB chain8p7j Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8p7j Crystal structure of MAP2K6 with a covalent compound GCL96
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y64 V67 A80 L131 M132 L186 C196
Binding residue
(residue number reindexed from 1)		Y20 V23 A36 L87 M88 L142 C152
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.12.2: mitogen-activated protein kinase kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:8p7j, PDBe:8p7j, PDBj:8p7j
PDBsum8p7j
PubMed
UniProtP52564|MP2K6_HUMAN Dual specificity mitogen-activated protein kinase kinase 6 (Gene Name=MAP2K6)

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