Structure of PDB 5wdj Chain E Binding Site BS04

Receptor Information
>5wdj Chain E (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 IDAEY
InChIInChI=1S/C11H10N6O/c12-11-13-9-8(15-17-16-9)10(14-11)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16,17)
InChIKeyZHTBAYPUCDCQPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1ccccc1COc2nc(N)nc3c2nnn3
OpenEye OEToolkits 2.0.6c1ccc(cc1)COc2c3c(nc(n2)N)nn[nH]3
CACTVS 3.385Nc1nc(OCc2ccccc2)c3[nH]nnc3n1
FormulaC11 H10 N6 O
Name7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
ChEMBLCHEMBL333928
DrugBank
ZINC
PDB chain5wdj Chain E 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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PDB5wdj Triazolopyrimidines identified as reversible myeloperoxidase inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R239 E242 F366
Binding residue
(residue number reindexed from 1)		R127 E130 F254
Annotation score1
Binding affinityMOAD: ic50=0.084uM
BindingDB: IC50=110nM
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:5wdj, PDBe:5wdj, PDBj:5wdj
PDBsum5wdj
PubMed30108726
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

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