A molecular dynamics simulation study of an aminoglycoside/A-site RNA complex: conformational and hydration patterns

Biochimie. 2006 Aug;88(8):1061-73. doi: 10.1016/j.biochi.2006.06.006. Epub 2006 Jun 22.

Abstract

Aminoglycoside antibiotics interfere with the translation mechanism by binding to the tRNA decoding site of the 16S ribosomal RNA. Crystallographic structures of aminoglycosides bound to A-site systems clarified many static aspects of RNA-ligand interactions. To gain some insight on the dynamic aspects of recognition phenomena, we conducted molecular dynamics simulations of the aminoglycoside paromomycin bound to a eubacterial ribosomal decoding A-site oligonucleotide. Results from 25 ns of simulation time revealed that: (i) the neamine part of the antibiotic represents the main anchor for binding, (ii) additional sugar rings provide limited and fragile contacts, (iii) long-resident water molecules present at the drug/RNA interface are involved in the recognition phenomena. The combination of MD simulations together with systematic structural information offers striking insights into the molecular recognition processes underlying RNA/aminoglycoside binding. Important methodological considerations related to the use of medium resolution starting structures and associated sampling problems are thoroughly discussed.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Aminoglycosides / chemistry*
  • Aminoglycosides / pharmacology
  • Anti-Bacterial Agents / chemistry
  • Anti-Bacterial Agents / pharmacology
  • Binding Sites
  • Computer Simulation*
  • Crystallography, X-Ray / methods
  • Models, Molecular*
  • Nucleic Acid Conformation / drug effects
  • Paromomycin / chemistry
  • Paromomycin / pharmacology
  • RNA, Ribosomal, 16S / chemistry*
  • Thermodynamics

Substances

  • Aminoglycosides
  • Anti-Bacterial Agents
  • RNA, Ribosomal, 16S
  • Paromomycin