Structure of PDB 4u45 Chain A Binding Site BS01

Receptor Information

>4u45 Chain A (length=289) Species: 9606 (Homo sapiens)

DIDLSSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVTED
EEEEIKLEINMLKKYSHHRNIATYYGAFIKKSPPDDQLWLVMEFCGAGSI
TDLVKNTKGNTLKEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTE
NAEVKLVDFGVSANTFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGIT
AIEMAEGAPPLCDMHPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVK
NYMQRPSTEQLLKHPFIRDQPNERQVRIQLKDHIDRTRK

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: 4u45 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4u45 Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors.
• Resolution: 2.58 Å
• Binding residue (original residue number in PDB): S77 H79 I82 T84
• Binding residue (residue number reindexed from 1): S66 H68 I71 T73
• 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): D140 K142 Q144 N145 D158 T169
• 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:4u45, PDBe:4u45, PDBj:4u45
• PDBsum: 4u45
• PubMed: 25139565
• UniProt: O95819|M4K4_HUMAN Mitogen-activated protein kinase kinase kinase kinase 4 (Gene Name=MAP4K4)