Structure of PDB 5qj2 Chain A Binding Site BS02

Receptor Information
>5qj2 Chain A (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 B Residue 613 [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
Binding affinityPDBbind-CN: -logKd/Ki=7.68,IC50=21nM
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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