Structure of PDB 7ni3 Chain B Binding Site BS02

Receptor Information
>7ni3 Chain B (length=103) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPG
VKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFT
PEP
Ligand information
Ligand IDUE8
InChIInChI=1S/C10H12N4O2S/c15-9-7-8(12-5-11-7)14(10(17)13-9)4-6-2-1-3-16-6/h5-6H,1-4H2,(H,11,12)(H,13,15,17)/t6-/m1/s1
InChIKeyRSPDBEVKURKEII-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NC(=S)N(C[CH]2CCCO2)c3[nH]cnc13
CACTVS 3.385O=C1NC(=S)N(C[C@H]2CCCO2)c3[nH]cnc13
OpenEye OEToolkits 2.0.7c1[nH]c2c(n1)C(=O)NC(=S)N2C[C@H]3CCCO3
OpenEye OEToolkits 2.0.7c1[nH]c2c(n1)C(=O)NC(=S)N2CC3CCCO3
FormulaC10 H12 N4 O2 S
Name2-sulfanylidene-3-[(2R)-tetrahydro-2-furanylmethyl]-1,2,3,7-tetrahydro-6H-purin-6-one;
3-[[(2~{R})-oxolan-2-yl]methyl]-2-sulfanylidene-9~{H}-purin-6-one
ChEMBLCHEMBL4278946
DrugBank
ZINCZINC000038437163
PDB chain7ni3 Chain D Residue 2201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ni3 Discovery of AZD4831, a Mechanism-Based Irreversible Inhibitor of Myeloperoxidase, As a Potential Treatment for Heart Failure with Preserved Ejection Fraction.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F99 E102
Binding residue
(residue number reindexed from 1)		F99 E102
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7ni3, PDBe:7ni3, PDBj:7ni3
PDBsum7ni3
PubMed36005476
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

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