Structure of PDB 1vf2 Chain A Binding Site BS02

Receptor Information
>1vf2 Chain A (length=225) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPVLYYFNGRGKMESIRWLLAAAGVEFEEVFLETREQYEKLLQSGILMFQ
QVPMVEIDGMKLVQTRAILNYIAGKYNLYGKDLKERALIDMYVGGTDDLM
GFLLSFPFLSAEDKVKQCAFVVEKATSRYFPAYEKVLKDHGQDFLVGNRL
SWADIHLLEAILMVEEKKSDALSGFPLLQAFKKRISSIPTIKKFLAPGSK
RKPISDDKYVETVRRVLRMYYDVKP
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 chain1vf2 Chain B Residue 3468 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vf2 Crystal structures of chicken glutathione S-transferase A1-1
Resolution2.15 Å
Binding residue
(original residue number in PDB)		D101 R131
Binding residue
(residue number reindexed from 1)		D98 R128
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
GO:0006805 xenobiotic 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:1vf2, PDBe:1vf2, PDBj:1vf2
PDBsum1vf2
PubMed
UniProtP26697|GSTA3_CHICK Glutathione S-transferase 3

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