Structure of PDB 3alo Chain A Binding Site BS02

Receptor Information
>3alo 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]
WDFTAEDLKDLGEIGRGAYGSVNKMVHKPSGQIMAVKRIRSTVDEKEQKQ
LLMDLDVVMRSSDCPYIVQFYGALFREGDCWICMELMSTSFDKFYKYVYS
VLDDVIPEEILGKITLATVKALNHLKENLKIIHRDIKPSNILLDRSGNIK
LCDFGISGQLVDSIAKTRDAGCRPYMAPERIDPYDVRSDVWSLGITLYEL
ATGRFPYPKWNSVFDQLTQVVKGDPPQLSNSEEREFSPSFINFVNLCLTK
DESKRPKYKELLKHPFILMYEERAVEVACYVCKILDQMP
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 chain3alo Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3alo Crystal structures of MKK4 kinase domain reveal that substrate peptide binds to an allosteric site and induces an auto-inhibition state
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N234 D247
Binding residue
(residue number reindexed from 1)		N140 D153
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D229 K231 S233 N234 D247 D256 C266
Catalytic site (residue number reindexed from 1) D135 K137 S139 N140 D153 D162 C172
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:3alo, PDBe:3alo, PDBj:3alo
PDBsum3alo
PubMed20732303
UniProtP45985|MP2K4_HUMAN Dual specificity mitogen-activated protein kinase kinase 4 (Gene Name=MAP2K4)

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