Structure of PDB 1gsq Chain A Binding Site BS01

Receptor Information
>1gsq 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 IDGDN
InChIInChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1
InChIKeyFXEUKVKGTKDDIQ-UWVGGRQHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
FormulaC16 H19 N5 O10 S
NameGLUTATHIONE S-(2,4 DINITROBENZENE)
ChEMBLCHEMBL1232997
DrugBankDB02458
ZINCZINC000003870210
PDB chain1gsq Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gsq Three-dimensional structure, catalytic properties, and evolution of a sigma class glutathione transferase from squid, a progenitor of the lens S-crystallins of cephalopods.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F8 W38 K42 M50 Q62 S63 F106
Binding residue
(residue number reindexed from 1)		F8 W38 K42 M50 Q62 S63 F106
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:1gsq, PDBe:1gsq, PDBj:1gsq
PDBsum1gsq
PubMed7727393
UniProtP46088|GST_NOTSL Glutathione S-transferase

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