Solution conformations of GM3 gangliosides containing different sialic acid residues as revealed by NOE-based distance mapping, molecular mechanics, and molecular dynamics calculations

Biochemistry. 1992 Aug 4;31(30):6962-71. doi: 10.1021/bi00145a014.

Abstract

The conformation of the GM3 ganglioside, Neu5Ac alpha 2-3Gal beta 1-4Glc beta 1-1 Cer, and its analogs containing the Neu5Gc or Neu4Ac5Gc residues (Gc = glycolyl, CH2OHCO) was investigated in Me2SO-d6 solution with the aid of a distance-mapping procedure based on rotating-frame NOE contacts, with hydroxyl protons being used as long-range sensors defining the distance constraints. A pronounced flexibility found for both the Neu-Gal and Gal-Glc linkages was confirmed by 1000-ps molecular dynamics simulations. Similar results, although based on a smaller number of NOE constraints, were obtained for GM3 gangliosides anchored in mixed D2O/dodecylphosphocholine-d38 micelles and for the Neu5Ac-, Neu5Gc-, and Neu5,9Ac2-sialyllactoses dissolved in D2O. No noteworthy differences in conformational behavior of the glycan chains of the three gangliosides or sialyllactoses were observed in either of the media.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Carbohydrate Conformation
  • Carbohydrate Sequence
  • Chemical Phenomena
  • Chemistry, Physical
  • G(M3) Ganglioside / analysis
  • G(M3) Ganglioside / chemistry*
  • Magnetic Resonance Spectroscopy*
  • Molecular Conformation
  • Molecular Sequence Data
  • N-Acetylneuraminic Acid
  • Rats
  • Sialic Acids / analysis*
  • Solutions

Substances

  • G(M3) Ganglioside
  • Sialic Acids
  • Solutions
  • N-Acetylneuraminic Acid