Structure of PDB 2vpw Chain C Binding Site BS01

Receptor Information

>2vpw Chain C (length=250) Species: 262724 (Thermus thermophilus HB27)

AEFYGLPNAQEFWHWTNALHFVLVGLAGGVALLAALLHLKGDAEARRYTL
YALMLIALDLFILWAESPARFRFTHIWLFLSFHPTSPIWWGAWGLGLGFL
TGGLLYLGKGSQRALAWALLVFSLVALSYPGLALAVNLNRPLWNGLMAGL
FPLTALVLALGLAALLKSPWALFPLRVLAGASLLLALLYPLTLPPEARGH
LLEEAGFWYGLFLLLGLGTFWQERLAPWAGLLAAAGLRALLVLAGQWQGL

Ligand information

• Ligand ID: MQ7
• InChI: InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+
• InChIKey: RAKQPZMEYJZGPI-LJWNYQGCSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C
  CACTVS 3.341: CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O
  ACDLabs 10.04: O=C2c1c(cccc1)C(=O)C(=C2C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
  CACTVS 3.341: CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
  OpenEye OEToolkits 1.5.0: CC1=C(C(=O)c2ccccc2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
• Formula: C46 H64 O2
• Name: MENAQUINONE-7
• ChEMBL: CHEMBL1230575
• DrugBank: DB13075
• ZINC: ZINC000058638423
• PDB chain: 2vpw Chain C Residue 1252

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2vpw Molecular Mechanism of Energy Conservation in Polysulfide Respiration.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): N18 H21 L64 H76 L79 I89 Y130
• Binding residue (residue number reindexed from 1): N17 H20 L63 H75 L78 I88 Y129
• Annotation score: 4

Gene Ontology

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:2vpw, PDBe:2vpw, PDBj:2vpw
• PDBsum: 2vpw
• PubMed: 18536726
• UniProt: Q72LA6