Structure of PDB 4yqu Chain B Binding Site BS01

Receptor Information
>4yqu Chain B (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SARSLGKGSAPPGPVPEGSIRIYSMRFCPFAERTRLVLKAKGIRHEVINI
NLKNKPEWFFKKNPFGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLP
DDPYEKACQKMILELFSKVPSLVGSFIRSKEDYAGLKEEFRKEFTKLEEV
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 B 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 Y229
Binding residue
(residue number reindexed from 1)		C28 P29 F30 I127 Y223
Annotation score1
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
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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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