Structure of PDB 6wy0 Chain G Binding Site BS04

Receptor Information
>6wy0 Chain G (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 IDUFA
InChIInChI=1S/C26H30N6/c27-24-17-23(25-26(29-24)31-32-30-25)22(20-9-5-2-6-10-20)15-16-28-21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-10,17,19,21-22,28H,11-16H2,(H3,27,29,30,31,32)/t19-,21-,22-/m1/s1
InChIKeyNHADCFXDVDQVFZ-CEMLEFRQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cc([CH](CCN[CH]2CC[CH](CC2)c3ccccc3)c4ccccc4)c5nn[nH]c5n1
ACDLabs 12.01c1ccc(cc1)C(c3cc(nc2c3nnn2)N)CCNC4CCC(CC4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCC(CC2)NCCC(c3ccccc3)c4cc(nc5c4nn[nH]5)N
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCC(CC2)NCC[C@H](c3ccccc3)c4cc(nc5c4nn[nH]5)N
CACTVS 3.385Nc1cc([C@H](CCN[C@H]2CC[C@@H](CC2)c3ccccc3)c4ccccc4)c5nn[nH]c5n1
FormulaC26 H30 N6
Name7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
ChEMBLCHEMBL4763667
DrugBank
ZINC
PDB chain6wy0 Chain G Residue 613 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6wy0 Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Resolution2.799 Å
Binding residue
(original residue number in PDB)		D218 P220 L223 T238 R239 E242 F366 V410
Binding residue
(residue number reindexed from 1)		D105 P107 L110 T125 R126 E129 F253 V297
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) T55 F57 D59 S61 R126 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

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Molecular Function
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Biological Process
External links
PDB RCSB:6wy0, PDBe:6wy0, PDBj:6wy0
PDBsum6wy0
PubMed33007547
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

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