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Structure of PDB 1a0f Chain A Binding Site BS01

Receptor Information
>1a0f Chain A (length=201) Species: 83333 (Escherichia coli K-12) [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 chain1a0f 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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PDB1a0f Three-dimensional structure of Escherichia coli glutathione S-transferase complexed with glutathione sulfonate: catalytic roles of Cys10 and His106.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A9 C10 L32 K35 Q51 V52 E65 H106
Binding residue
(residue number reindexed from 1)		A9 C10 L32 K35 Q51 V52 E65 H106
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1a0f, PDBe:1a0f, PDBj:1a0f
PDBsum1a0f
PubMed9680481
UniProtP0A9D2|GSTA_ECOLI Glutathione S-transferase GstA (Gene Name=gstA)

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