Structure of PDB 7ni1 Chain A Binding Site BS02

Receptor Information

>7ni1 Chain A (length=104) Species: 9606 (Homo sapiens)

CPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPG
VKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFT
PEPA

Ligand information

• Ligand ID: UEB
• InChI: InChI=1S/C20H18N4OS/c21-17(13-6-2-1-3-7-13)15-9-5-4-8-14(15)12-24-16-10-11-22-18(16)19(25)23-20(24)26/h1-11,17,22H,12,21H2,(H,23,25,26)/t17-/m1/s1
• InChIKey: JABFRGYJMKKWKF-QGZVFWFLSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)[C@H](c2ccccc2CN3c4cc[nH]c4C(=O)NC3=S)N
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)C(c2ccccc2CN3c4cc[nH]c4C(=O)NC3=S)N
  CACTVS 3.385: N[C@H](c1ccccc1)c2ccccc2CN3C(=S)NC(=O)c4[nH]ccc34
  CACTVS 3.385: N[CH](c1ccccc1)c2ccccc2CN3C(=S)NC(=O)c4[nH]ccc34
• Formula: C20 H18 N4 O S
• Name: (S)-1-(2-(amino(phenyl)methyl)benzyl)-2-thioxo-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one;
  1-[[2-[(~{R})-azanyl(phenyl)methyl]phenyl]methyl]-2-sulfanylidene-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
• PDB chain: 7ni1 Chain C Residue 606

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ni1 Discovery of AZD4831, a Mechanism-Based Irreversible Inhibitor of Myeloperoxidase, As a Potential Treatment for Heart Failure with Preserved Ejection Fraction.
• Resolution: 2.11 Å
• Binding residue (original residue number in PDB): F99 E102
• Binding residue (residue number reindexed from 1): F99 E102
• Annotation score: 1

Enzymatic activity

• 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:7ni1, PDBe:7ni1, PDBj:7ni1
• PDBsum: 7ni1
• PubMed: 36005476
• UniProt: P05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)