Structure of PDB 1n2a Chain A Binding Site BS02

Receptor Information
>1n2a Chain A (length=201) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLFYKPGACSLASHITLRESGKDFTLVSVDLMKKRLENGDDYFAVNPKG
QVPALLLDDGTLLTEGVAIMQYLADSVPDRQLLAPVNSISRYKTIEWLNY
IATELHKGFTPLFRPDTPEEYKPTVRAQLEKKLQYVNEALKDEHWICGQR
FTIADAYLFTVLRWAYAVKLNLEGLEHIAAFMQRMAERPEVQDALSAEGL
K
Ligand information
Ligand IDGTS
InChIInChI=1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6-/m0/s1
InChIKeyQGWRMTHFAZVWAM-WDSKDSINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)NC(CS(=O)(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](C[S](O)(=O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](C[S](O)(=O)=O)C(=O)NCC(O)=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)NCC(=O)O)CS(=O)(=O)O)CCC(C(=O)O)N
FormulaC10 H17 N3 O9 S
NameGLUTATHIONE SULFONIC ACID
ChEMBL
DrugBankDB03003
ZINCZINC000001616624
PDB chain1n2a Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1n2a Conserved structural elements in glutathione transferase homologues encoded in the genome of Escherichia coli
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N99 E104
Binding residue
(residue number reindexed from 1)		N99 E104
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
GO:0042803 protein homodimerization activity
Biological Process
GO:0042542 response to hydrogen peroxide
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1n2a, PDBe:1n2a, PDBj:1n2a
PDBsum1n2a
PubMed14635120
UniProtP0A9D2|GSTA_ECOLI Glutathione S-transferase GstA (Gene Name=gstA)

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