Structure of PDB 1n2a Chain B Binding Site BS01

Receptor Information
>1n2a Chain B (length=187) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLFYKPGACSLASHITLRESGKDFTLVSVDYFAVNPKGQVPALLLDDGT
LLTEGVAIMQYLADSVPDRQLLAPVNSISRYKTIEWLNYIATELHKGFTP
LFRPDTPEEYKPTVRAQLEKKLQYVNEALKWICGQRFTIADAYLFTVLRW
AYAVKLNLEGLEHIAAFMQRMAERPEVQDALSAEGLK
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)		A9 C10 Q51 V52 E65 H106
Binding residue
(residue number reindexed from 1)		A9 C10 Q40 V41 E54 H95
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:1n2a, PDBe:1n2a, PDBj:1n2a
PDBsum1n2a
PubMed14635120
UniProtP0A9D2|GSTA_ECOLI Glutathione S-transferase GstA (Gene Name=gstA)

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