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

Siebert, Hans Christian; Reuter, Gerd; Schauer, Roland; Von der Lieth, Claus Wilhelm; Dabrowski, Janusz

doi:10.1021/bi00145a014

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

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Dabrowski, Janusz
Department of Organic Chemistry, Max Planck Institute for Medical Research, Max Planck Society;

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Citation

Siebert, H. C., Reuter, G., Schauer, R., Von der Lieth, C. W., & Dabrowski, J. (1992). Solution conformations of GM3 gangliosides containing different sialic acid residues as revealed by NOE-based distance mapping, molecular mechanics, and molecular dynamics calculations. Biochemistry, 31(30), 6962-6971. doi:10.1021/bi00145a014.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0019-AB3C-1

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.