Structure of PDB 1gsu Chain B Binding Site BS01

Receptor Information
>1gsu Chain B (length=217) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVTLGYWDIRGLAHAIRLLLEYTETPYQERRYKAGPAPDFDPSDWTNEKE
KLGLDFPNLPYLIDGDVKLTQSNAILRYIARKHNMCGETEVEKQRVDVLE
NHLMDLRMAFARLCYSPDFEKLKPAYLEQLPGKLRQLSRFLGSRSWFVGD
KLTFVDFLAYDVLDQQRMFVPDCPELQGNLSQFLQRFEALEKISAYMRSG
RFMKAPIFWYTALWNNK
Ligand information
Ligand IDGTX
InChIInChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12-/m0/s1
InChIKeyHXJDWCWJDCOHDG-RYUDHWBXSA-O
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCSC[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(=O)NCC(O)=O
CACTVS 3.341CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O
ACDLabs 10.04O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
OpenEye OEToolkits 1.5.0CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
FormulaC16 H30 N3 O6 S
NameS-HEXYLGLUTATHIONE
ChEMBL
DrugBank
ZINC
PDB chain1gsu Chain B Residue 220 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gsu The three-dimensional structure of an avian class-mu glutathione S-transferase, cGSTM1-1 at 1.94 A resolution.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		Y6 G11 L12 W45 N58 L59 Q71 S72 R107
Binding residue
(residue number reindexed from 1)		Y6 G11 L12 W45 N58 L59 Q71 S72 R107
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y6 L12 R17
Catalytic site (residue number reindexed from 1) Y6 L12 R17
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
GO:0042802 identical protein binding
Biological Process
GO:0006629 lipid 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:1gsu, PDBe:1gsu, PDBj:1gsu
PDBsum1gsu
PubMed9571047
UniProtP20136|GSTM2_CHICK Glutathione S-transferase 2 (Gene Name=GSTM2)

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