Structure of PDB 4obp Chain A Binding Site BS01

Receptor Information

>4obp Chain A (length=285) Species: 9606 (Homo sapiens)

IDLSSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTEDE
EEEIKLEINMLKKYSHHRNIATYYGAFIKKSDDQLWLVMEFCGAGSITDL
VKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTENAE
VKLVDFGVSANTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIE
MAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYM
QRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRTR

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 4obp Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4obp Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
• Resolution: 2.27 Å
• Binding residue (original residue number in PDB): S77 H79 I82 T84
• Binding residue (residue number reindexed from 1): S65 H67 I70 T72
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D153 K155 Q157 N158 D171 T191
• Catalytic site (residue number reindexed from 1): D137 K139 Q141 N142 D155 T166
• Enzyme Commision number: 2.7.11.1: non-specific serine/threonine protein kinase.

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0005524 ATP binding

Biological Process

• GO:0006468 protein phosphorylation

External links

• PDB: RCSB:4obp, PDBe:4obp, PDBj:4obp
• PDBsum: 4obp
• PubMed: 24673130
• UniProt: O95819|M4K4_HUMAN Mitogen-activated protein kinase kinase kinase kinase 4 (Gene Name=MAP4K4)