Structure of PDB 5qj3 Chain B Binding Site BS04

Receptor Information
>5qj3 Chain B (length=464) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQ
INALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPF
DNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATE
LKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTY
RSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSR
VFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRI
GLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARK
LMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFW
WENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVN
CSTLPALNLASWRE
Ligand information
Ligand IDJXP
InChIInChI=1S/C18H13ClFN5O/c19-14-5-4-11(10-2-1-3-13(20)7-10)6-12(14)9-26-15-8-16(21)22-18-17(15)23-25-24-18/h1-8H,9H2,(H3,21,22,23,24,25)
InChIKeyZMHGTFZMJCIDLN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(cccc(c1)F)c2cc(c(cc2)Cl)COc4cc(nc3c4nnn3)N
CACTVS 3.385Nc1cc(OCc2cc(ccc2Cl)c3cccc(F)c3)c4[nH]nnc4n1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)c2ccc(c(c2)COc3cc(nc4c3[nH]nn4)N)Cl
FormulaC18 H13 Cl F N5 O
Name7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
ChEMBLCHEMBL4582838
DrugBank
ZINC
PDB chain5qj3 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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PDB5qj3 Potent Triazolopyridine Myeloperoxidase Inhibitors.
Resolution2.76 Å
Binding residue
(original residue number in PDB)		P220 T238 R239 F366 F407 V410 M411
Binding residue
(residue number reindexed from 1)		P107 T125 R126 F253 F294 V297 M298
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.62,IC50=24nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5qj3, PDBe:5qj3, PDBj:5qj3
PDBsum5qj3
PubMed30613322
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

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