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Structure of PDB 6wxz Chain E Binding Site BS04

Receptor Information
>6wxz 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 IDUEY
InChIInChI=1S/C19H17N5/c20-17-12-16(18-19(21-17)23-24-22-18)15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H3,20,21,22,23,24)/t15-/m1/s1
InChIKeyPCFOKFFOSYNQNP-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cc([C@H](Cc2ccccc2)c3ccccc3)c4nn[nH]c4n1
ACDLabs 12.01c4cccc(CC(c2cc(nc1c2nnn1)N)c3ccccc3)c4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H](c2ccccc2)c3cc(nc4c3nn[nH]4)N
CACTVS 3.385Nc1cc([CH](Cc2ccccc2)c3ccccc3)c4nn[nH]c4n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(c2ccccc2)c3cc(nc4c3nn[nH]4)N
FormulaC19 H17 N5
Name7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
ChEMBLCHEMBL4761170
DrugBank
ZINC
PDB chain6wxz 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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PDB6wxz Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Resolution2.226 Å
Binding residue
(original residue number in PDB)		T238 R239 E242 F366 M411
Binding residue
(residue number reindexed from 1)		T126 R127 E130 F254 M299
Annotation score1
Binding affinityMOAD: ic50=141nM
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:6wxz, PDBe:6wxz, PDBj:6wxz
PDBsum6wxz
PubMed33007547
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

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