Structure-activity relationships of penem antibiotics: crystallographic structures and implications for their antimicrobial activities

Bioorg Med Chem. 1997 Jul;5(7):1389-99. doi: 10.1016/s0968-0896(97)00073-4.

Abstract

Twelve closely related crystal structures of the penem derivatives revealed a characteristic short contact of the oxygen atom in the C2 side-chains with the S1 atom. The side-chain conformations of the crystal structures showed a good correlation with the antimicrobial activity. In particular, the penems which show high antimicrobial activity have similar torsion angles for S1-C2-C1'-C2', suggesting that the disposition of the C2' atom would be important for binding to penicillin-interacting enzymes. Two conformations of the C6 hydroxyethyl group were observed in the crystal structures. Of those two, the conformation with a larger torsion angle (delta = 179.2 degrees) is deduced to be the enzyme-bound conformation in the Michaelis complex.

MeSH terms

  • Anti-Bacterial Agents / chemical synthesis
  • Anti-Bacterial Agents / chemistry*
  • Anti-Bacterial Agents / pharmacology*
  • Carbapenems / chemical synthesis
  • Carbapenems / chemistry*
  • Carbapenems / pharmacology*
  • Chemical Phenomena
  • Chemistry, Physical
  • Crystallography, X-Ray
  • Microbial Sensitivity Tests
  • Molecular Conformation
  • Stereoisomerism
  • Structure-Activity Relationship

Substances

  • Anti-Bacterial Agents
  • Carbapenems