Structure of PDB 4yqu Chain A Binding Site BS01

Receptor Information
>4yqu Chain A (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESARSLGKGSAPPGPVPEGSIRIYSMRFCPFAERTRLVLKAKGIRHEVIN
INLKNKPEWFFKKNPFGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLL
PDDPYEKACQKMILELFSKVPSLVGSFIRKEDYAGLKEEFRKEFTKLEEV
LTNKKTTFFGGNSISMIDYLIWPWFERLEAMKLNECVDHTPKLKLWMAAM
KEDPTVSALLTSEKDWQGFLELYLQNSPEACDYGL
Ligand information
Ligand ID4GB
InChIInChI=1S/C17H26N2O4S2/c1-3-24-13-23-17-9-8-15(12-16(17)18-14(2)20)25(21,22)19-10-6-4-5-7-11-19/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,18,20)
InChIKeyAIEGOEOVERPZDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(c1ccc(OCSCC)c(c1)NC(=O)C)(=O)N2CCCCCC2
OpenEye OEToolkits 1.9.2CCSCOc1ccc(cc1NC(=O)C)S(=O)(=O)N2CCCCCC2
CACTVS 3.385CCSCOc1ccc(cc1NC(C)=O)[S](=O)(=O)N2CCCCCC2
FormulaC17 H26 N2 O4 S2
NameN-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide
ChEMBL
DrugBank
ZINCZINC000584904857
PDB chain4yqu Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yqu Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		C32 P33 F34 I131 R132 Y229
Binding residue
(residue number reindexed from 1)		C29 P30 F31 I128 R129 Y223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.66,IC50=0.221uM
Enzymatic activity
Enzyme Commision number 1.20.4.2: methylarsonate reductase.
1.8.5.1: glutathione dehydrogenase (ascorbate).
2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0045174 glutathione dehydrogenase (ascorbate) activity
GO:0050610 methylarsonate reductase activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0010880 regulation of release of sequestered calcium ion into cytosol by sarcoplasmic reticulum
GO:0010881 regulation of cardiac muscle contraction by regulation of the release of sequestered calcium ion
GO:0014810 positive regulation of skeletal muscle contraction by regulation of release of sequestered calcium ion
GO:0019852 L-ascorbic acid metabolic process
GO:0042178 xenobiotic catabolic process
GO:0060315 negative regulation of ryanodine-sensitive calcium-release channel activity
GO:0060316 positive regulation of ryanodine-sensitive calcium-release channel activity
GO:0071243 cellular response to arsenic-containing substance
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:4yqu, PDBe:4yqu, PDBj:4yqu
PDBsum4yqu
PubMed27703239
UniProtP78417|GSTO1_HUMAN Glutathione S-transferase omega-1 (Gene Name=GSTO1)

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