Structure of PDB 6qeh Chain A Binding Site BS01

Receptor Information

>6qeh Chain A (length=365) Species: 9606 (Homo sapiens)

VQTDPPSVPICDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQ
ASEEIWNDFREAAEAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKE
NGLNAGLAFPTGCSLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRI
IDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMES
YEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGGEATRMEEGEV
YAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENF
GTLAFCRRWLDRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEH
TILLRPTCKEVVSRG

Ligand information

• Ligand ID: HZQ
• InChI: InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
• InChIKey: CTQMJYWDVABFRZ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Oc1ccc(Cl)c2cccnc12
  OpenEye OEToolkits 2.0.6: c1cc2c(ccc(c2nc1)O)Cl
• Formula: C9 H6 Cl N O
• Name: 5-chloranylquinolin-8-ol
• ChEMBL: CHEMBL225164
• DrugBank: DB15933
• ZINC: ZINC000000001209
• PDB chain: 6qeh Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6qeh Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
• Resolution: 2.17 Å
• Binding residue (original residue number in PDB): F219 H231 D251 D262 H331 I338
• Binding residue (residue number reindexed from 1): F109 H121 D141 D152 H221 I228
• Annotation score: 1
• Binding affinity: BindingDB: IC50=55nM

Enzymatic activity

• Catalytic site (original residue number in PDB): D251 D262 H331 H339 E364 E459
• Catalytic site (residue number reindexed from 1): D141 D152 H221 H229 E254 E349
• Enzyme Commision number: 3.4.11.18: methionyl aminopeptidase.

Gene Ontology

Molecular Function

• GO:0070006 metalloaminopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:6qeh, PDBe:6qeh, PDBj:6qeh
• PDBsum: 6qeh
• PubMed: 30939017
• UniProt: P50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)