Structure of PDB 2gsq Chain A Binding Site BS02

Receptor Information
>2gsq Chain A (length=202) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKYTLHYFPLMGRAELCRFVLAAHGEEFTDRVVEMADWPNLKATMYSNAM
PVLDIDGTKMSQSMCIARHLAREFGLDGKTSLEKYRVDEITETLQDIFND
VVKIKFAPEAAKEAVQQNYEKSCKRLAPFLEGLLVSNGGGDGFFVGNSMT
LADLHCYVALEVPLKHTPELLKDCPKIVALRKRVAECPKIAAYLKKRPVR
DF
Ligand information
Ligand IDGBI
InChIInChI=1S/C17H22IN3O6S/c18-11-3-1-2-10(6-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)5-4-12(19)17(26)27/h1-3,6,12-13H,4-5,7-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
InChIKeyAHWSFXKKIDTZBI-STQMWFEESA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCC(=O)N[CH](CSCc1cccc(I)c1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)I)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
ACDLabs 10.04Ic1cc(ccc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0c1cc(cc(c1)I)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSCc1cccc(I)c1)C(=O)NCC(O)=O)C(O)=O
FormulaC17 H22 I N3 O6 S
NameS-(3-IODOBENZYL)GLUTATHIONE
ChEMBL
DrugBankDB04341
ZINCZINC000014881179
PDB chain2gsq Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gsq Location of a potential transport binding site in a sigma class glutathione transferase by x-ray crystallography.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V102 K103 F106 V115
Binding residue
(residue number reindexed from 1)		V102 K103 F106 V115
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
Biological Process
GO:0006749 glutathione metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2gsq, PDBe:2gsq, PDBj:2gsq
PDBsum2gsq
PubMed8710848
UniProtP46088|GST_NOTSL Glutathione S-transferase

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