Structure of PDB 4an3 Chain A Binding Site BS01

Receptor Information
>4an3 Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MALGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAI
RNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKK
AGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLC
DFGVSGQLIDEMANEGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVG
RYPRPPMAIFELLDYIVNEPPPKLPSAVFSLEFQDFVNKCLIKNPAERAD
LKQLMVHAFIKRSDAEEVDFAGWLCSTIGL
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain4an3 Chain A Residue 1382 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4an3 Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N195 D208
Binding residue
(residue number reindexed from 1)		N138 D151
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D190 K192 S194 N195 D208 D217 T226
Catalytic site (residue number reindexed from 1) D133 K135 S137 N138 D151 D160 T167
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:4an3, PDBe:4an3, PDBj:4an3
PDBsum4an3
PubMed24900486
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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