Structure of PDB 8pm3 Chain C Binding Site BS01

Receptor Information
>8pm3 Chain C (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVKADDLEPIMELGRGAYGVVEKMRHVPSGQIMAVKRIRATVNSQEQKRL
LMDLDISMRTVDCPFTVTFYGALFREGDVWICMELMDTSLDKFYKQVIDK
GQTIPEDILGKIAVSIVKALEHLHSKLSVIHRDVKPSNVLINALGQVKMC
DFGISGYLCKPYMAPERINPELNYSVKSDIWSLGITMIELAILRFPYDSW
GTPFQQLKQVVEEPSPQLPADKFSAEFVDFTSQCLKKNSKERPTYPELMQ
HPFFTLHESKGTDVASFVKLILG
Ligand information
Ligand IDZLE
InChIInChI=1S/C14H15N3O/c1-2-14(18)17-12-5-3-4-10(8-12)11-6-7-16-13(15)9-11/h3-9H,2H2,1H3,(H2,15,16)(H,17,18)
InChIKeyKMUHVBPNEFKYMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cccc(c1)c2ccnc(c2)N
CACTVS 3.385CCC(=O)Nc1cccc(c1)c2ccnc(N)c2
FormulaC14 H15 N3 O
Name~{N}-[3-(2-azanylpyridin-4-yl)phenyl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain8pm3 Chain C Residue 401 [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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PDB8pm3 Crystal structure of MAP2K6 with a covalent compound GCL94
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L59 Y64 A80 L131 M132 L186 C196 F198
Binding residue
(residue number reindexed from 1)		L13 Y18 A34 L85 M86 L140 C150 F152
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8pm3, PDBe:8pm3, PDBj:8pm3
PDBsum8pm3
PubMed
UniProtP52564|MP2K6_HUMAN Dual specificity mitogen-activated protein kinase kinase 6 (Gene Name=MAP2K6)

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