Structure of PDB 3v01 Chain A Binding Site BS03

Receptor Information
>3v01 Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQ
IIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGR
IPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFG
VSGQLIDSMAVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPI
PPPDAKELELMFPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLI
KNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN
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 chain3v01 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3v01 Discovery of Novel Allosteric Mitogen-Activated Protein Kinase Kinase (MEK) 1,2 Inhibitors Possessing Bidentate Ser212 Interactions.
Resolution2.705 Å
Binding residue
(original residue number in PDB)		N195 D208
Binding residue
(residue number reindexed from 1)		N135 D148
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) D130 K132 S134 N135 D148 D157 T163
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:3v01, PDBe:3v01, PDBj:3v01
PDBsum3v01
PubMed22506516
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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