Structure of PDB 2gdr Chain A Binding Site BS01

Receptor Information

>2gdr Chain A (length=202) Species: 266265 (Paraburkholderia xenovorans LB400)

MKLYYSPGACSLSPHIALREAGLNFELVQVDLASKKTASGQDYLEVNPAG
YVPCLQLDDGRTLTEGPAIVQYVADQVPGKQLAPANGSFERYHLQQWLNF
ISSELHKSFSPLFNPASSDEWKNAVRQSLNTRLGQVARQLEHAPYLLGDQ
LSVADIYLFVVLGWSAYVNIDLSPWPSLQAFQGRVGGREAVQSALRAEGL
IK

Ligand information

• Ligand ID: GSH
• InChI: InChI=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
• InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
• SMILES:
  ACDLabs 12.01: O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
  OpenEye OEToolkits 1.7.6: C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.370: N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
  CACTVS 3.370: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.7.6: C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
• Formula: C10 H17 N3 O6 S
• Name: GLUTATHIONE
• ChEMBL: CHEMBL1543
• DrugBank: DB00143
• ZINC: ZINC000003830891
• PDB chain: 2gdr Chain A Residue 224

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2gdr Structures of Ternary Complexes of BphK, a Bacterial Glutathione S-Transferase That Reductively Dechlorinates Polychlorinated Biphenyl Metabolites.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): A9 C10 L32 K35 Y51 V52 E65 G66
• Binding residue (residue number reindexed from 1): A9 C10 L32 K35 Y51 V52 E65 G66
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 2.5.1.18: glutathione transferase.

Gene Ontology

Molecular Function

• GO:0004364 glutathione transferase activity
• GO:0016740 transferase activity

External links

• PDB: RCSB:2gdr, PDBe:2gdr, PDBj:2gdr
• PDBsum: 2gdr
• PubMed: 16920719
• UniProt: Q59721