Structure of PDB 5wdj Chain D Binding Site BS02

Receptor Information

>5wdj Chain D (length=103) Species: 9606 (Homo sapiens)

CPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPG
VKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFT
PEP

Ligand information

• Ligand ID: AEY
• InChI: InChI=1S/C11H10N6O/c12-11-13-9-8(15-17-16-9)10(14-11)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16,17)
• InChIKey: ZHTBAYPUCDCQPX-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: c1ccccc1COc2nc(N)nc3c2nnn3
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)COc2c3c(nc(n2)N)nn[nH]3
  CACTVS 3.385: Nc1nc(OCc2ccccc2)c3[nH]nnc3n1
• Formula: C11 H10 N6 O
• Name: 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
• ChEMBL: CHEMBL333928
• PDB chain: 5wdj Chain E Residue 611

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5wdj Triazolopyrimidines identified as reversible myeloperoxidase inhibitors.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): H95 F99
• Binding residue (residue number reindexed from 1): H95 F99
• Annotation score: 1
• Binding affinity: BindingDB: IC50=110nM

Enzymatic activity

• Catalytic site (original residue number in PDB): Q91 D94 H95 D96
• Catalytic site (residue number reindexed from 1): Q91 D94 H95 D96
• Enzyme Commision number: 1.11.2.2: myeloperoxidase.

Gene Ontology

Molecular Function

• GO:0004601 peroxidase activity
• GO:0020037 heme binding

Biological Process

• GO:0006979 response to oxidative stress

External links

• PDB: RCSB:5wdj, PDBe:5wdj, PDBj:5wdj
• PDBsum: 5wdj
• PubMed: 30108726
• UniProt: P05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)