Structure of PDB 1vf3 Chain A Binding Site BS01
Receptor Information
>1vf3 Chain A (length=225) Species:
9031
(Gallus gallus) [
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KPVLYYFNGRGKMESIRWLLAAAGVEFEEVFLETREQYEKLLQSGILMFQ
QVPMVEIDGMKLVQTRAILNYIAGKYNLYGKDLKERALIDMYVGGTDDLM
GFLLSFPFLSAEDKVKQCAFVVEKATSRYFPAYEKVLKDHGQDFLVGNRL
SWADIHLLEAILMVEEKKSDALSGFPLLQAFKKRISSIPTIKKFLAPGSK
RKPISDDKYVETVRRVLRMYYDVKP
Ligand information
Ligand ID
GDN
InChI
InChI=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
InChIKey
FXEUKVKGTKDDIQ-UWVGGRQHSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0
c1cc(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 3.341
N[CH](CCC(=O)N[CH](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341
N[C@@H](CCC(=O)N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
Formula
C16 H19 N5 O10 S
Name
GLUTATHIONE S-(2,4 DINITROBENZENE)
ChEMBL
CHEMBL1232997
DrugBank
DB02458
ZINC
ZINC000003870210
PDB chain
1vf3 Chain A Residue 2500 [
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Receptor-Ligand Complex Structure
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PDB
1vf3
Crystal structures of chicken glutathione S-transferase A1-1
Resolution
2.15 Å
Binding residue
(original residue number in PDB)
Y9 K15 Q54 V55 Q67 T68 L107 S108 F111 M222 Y223
Binding residue
(residue number reindexed from 1)
Y6 K12 Q51 V52 Q64 T65 L104 S105 F108 M219 Y220
Annotation score
2
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:1vf3
,
PDBe:1vf3
,
PDBj:1vf3
PDBsum
1vf3
PubMed
UniProt
P26697
|GSTA3_CHICK Glutathione S-transferase 3
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