Structure of PDB 7lae Chain B Binding Site BS05

Receptor Information
>7lae 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 IDXRV
InChIInChI=1S/C15H12FN7/c16-11-1-3-12(4-2-11)23-8-9(7-18-23)5-10-6-13(17)19-15-14(10)20-22-21-15/h1-4,6-8H,5H2,(H3,17,19,20,21,22)
InChIKeyJHOLDMZREIBHGM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1n2cc(cn2)Cc3cc(nc4c3[nH]nn4)N)F
ACDLabs 12.01c1(ccc(cc1)n2cc(cn2)Cc3cc(nc4c3nnn4)N)F
CACTVS 3.385Nc1cc(Cc2cnn(c2)c3ccc(F)cc3)c4[nH]nnc4n1
FormulaC15 H12 F N7
Name7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
ChEMBL
DrugBank
ZINC
PDB chain7lae Chain B Residue 611 [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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PDB7lae Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Resolution2.97 Å
Binding residue
(original residue number in PDB)		P220 R239 E242 F366 F407
Binding residue
(residue number reindexed from 1)		P107 R126 E129 F253 F294
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T168 F170 D172 S174 E242 H336
Catalytic site (residue number reindexed from 1) T55 F57 D59 S61 E129 H223
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:7lae, PDBe:7lae, PDBj:7lae
PDBsum7lae
PubMed33811992
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

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