Structure of PDB 5qj2 Chain F Binding Site BS02

Receptor Information
>5qj2 Chain F (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 IDJXS
InChIInChI=1S/C16H15N7O/c1-23-6-5-12(21-23)11-4-2-3-10(7-11)9-24-13-8-14(17)18-16-15(13)19-22-20-16/h2-8H,9H2,1H3,(H3,17,18,19,20,22)
InChIKeyWGMJNFFLMIILAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3c(COc2cc(nc1nnnc12)N)cccc3c4ccn(C)n4
CACTVS 3.385Cn1ccc(n1)c2cccc(COc3cc(N)nc4nn[nH]c34)c2
OpenEye OEToolkits 2.0.6Cn1ccc(n1)c2cccc(c2)COc3cc(nc4c3[nH]nn4)N
FormulaC16 H15 N7 O
Name7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
ChEMBLCHEMBL4443052
DrugBank
ZINC
PDB chain5qj2 Chain G Residue 612 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5qj2 Potent Triazolopyridine Myeloperoxidase Inhibitors.
Resolution2.82 Å
Binding residue
(original residue number in PDB)		H95 F99
Binding residue
(residue number reindexed from 1)		H95 F99
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5qj2, PDBe:5qj2, PDBj:5qj2
PDBsum5qj2
PubMed30613322
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

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