Structure of PDB 2dsa Chain C Binding Site BS02

Receptor Information

>2dsa Chain C (length=200) Species: 266265 (Paraburkholderia xenovorans LB400)

MKLYYSPGACSLSPHIALREAGLNFELVQVDLASKKTASGQDYLEVNPAG
YVPCLQLDDGRTLTEGPAIVQYVADQVPGKQLAPANGSFERYHLQQWLNF
ISSELHKSFSPLFNPASSDEWKNAVRQSLNTRLGQVARQLEHAPYLLGDQ
LSVADIYLFVVLGWSAYVNIDLSPWPSLQAFQGRVGGREAVQSALRAEGL

Ligand information

• Ligand ID: HPX
• InChI: InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8-
• InChIKey: RDRDHXDYMGUCKE-KXBBGWRGSA-N
• SMILES:
  CACTVS 3.385: OC(=O)C(/O)=C/C=C/C(=O)c1ccccc1
  OpenEye OEToolkits 1.7.5: c1ccc(cc1)C(=O)/C=C/C=C(/C(=O)O)\O
  CACTVS 3.385: OC(=O)C(O)=CC=CC(=O)c1ccccc1
  OpenEye OEToolkits 1.7.5: c1ccc(cc1)C(=O)C=CC=C(C(=O)O)O
  ACDLabs 10.04: O=C(\C=C\C=C(/O)C(=O)O)c1ccccc1
• Formula: C12 H10 O4
• Name: (2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID
• DrugBank: DB07914
• PDB chain: 2dsa Chain C Residue 3225

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2dsa 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): G8 A9 H106 S110 F113 W164 Y167
• Binding residue (residue number reindexed from 1): G8 A9 H106 S110 F113 W164 Y167
• Annotation score: 1

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:2dsa, PDBe:2dsa, PDBj:2dsa
• PDBsum: 2dsa
• PubMed: 16920719
• UniProt: Q59721