Structure of PDB 2nto Chain A Binding Site BS01

Receptor Information
>2nto Chain A (length=201) Species: 529 (Brucella anthropi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLYYKVGACSLAPHIILSEAGLPYELEAVDLKAKKTADGGDYFAVNPRG
AVPALEVKPGTVITQNAAILQYIGDHSDVAAFKPAYGSIERARLQEALGF
CSDLHAAFSGLFAPNLSEEARAGVIANINRRLGQLEAMLSDKNAYWLGDD
FTQPDAYASVIIGWGVGQKLDLSAYPKALKLRERVLARPNVQKAFKEEGL
N
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain2nto Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nto Role of Ser11 in the stabilization of the structure of Ochrobactrum anthropi glutathione transferase
Resolution2.095 Å
Binding residue
(original residue number in PDB)		C10 L32 K35 A51 V52 Q65 N66 H105
Binding residue
(residue number reindexed from 1)		C10 L32 K35 A51 V52 Q65 N66 H105
Annotation score4
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2nto, PDBe:2nto, PDBj:2nto
PDBsum2nto
PubMed17223798
UniProtP81065|GST_BRUAN Glutathione S-transferase (Gene Name=gst)

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