Structure of PDB 6wyd Chain I Binding Site BS01

Receptor Information
>6wyd Chain I (length=465) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRN
QINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLP
FDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLAT
ELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPT
YRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLS
RVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMR
IGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLAR
KLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRF
WWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFV
NCSTLPALNLASWRE
Ligand information
Ligand ID7GD
InChIInChI=1S/C12H11N5/c13-10-7-9(6-8-4-2-1-3-5-8)11-12(14-10)16-17-15-11/h1-5,7H,6H2,(H3,13,14,15,16,17)
InChIKeySGFFXIGIHATQNC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cc2cc(nc3c2[nH]nn3)N
ACDLabs 12.01c1c(cccc1)Cc2cc(nc3c2nnn3)N
CACTVS 3.385Nc1cc(Cc2ccccc2)c3[nH]nnc3n1
FormulaC12 H11 N5
Name7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
ChEMBLCHEMBL4753981
DrugBank
ZINC
PDB chain6wyd Chain H Residue 201 [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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PDB6wyd Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		T238 R239 E242 F366
Binding residue
(residue number reindexed from 1)		T126 R127 E130 F254
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T168 F170 D172 S174 R239 E242 H336
Catalytic site (residue number reindexed from 1) T56 F58 D60 S62 R127 E130 H224
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:6wyd, PDBe:6wyd, PDBj:6wyd
PDBsum6wyd
PubMed33007547
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

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