Structure of PDB 2pvq Chain A Binding Site BS01

Receptor Information
>2pvq 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]
MKLYYKVGAASLAPHIILSEAGLPYELEAVDLKAKKTADGGDYFAVNPRG
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 chain2pvq Chain A Residue 5204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2pvq Cysteine 10 is critical for the activity of Ochrobactrum anthropi glutathione transferase and its mutation to alanine causes the preferential binding of glutathione to the H-site.
Resolution1.803 Å
Binding residue
(original residue number in PDB)		V7 G8 A9 A10 H105 S109 F112 W164
Binding residue
(residue number reindexed from 1)		V7 G8 A9 A10 H105 S109 F112 W164
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:2pvq, PDBe:2pvq, PDBj:2pvq
PDBsum2pvq
PubMed18076047
UniProtP81065|GST_BRUAN Glutathione S-transferase (Gene Name=gst)

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