Glycoconjugate Journal

, Volume 12, Issue 3, pp 331–349

Computer simulation of histo-blood group oligosaccharides: energy maps of all constituting disaccharides and potential energy surfaces of 14 ABH and Lewis carbohydrate antigens

  • Anne Imberty
  • Emmanuel Mikros
  • Jaroslav Koca
  • Rosella Mollicone
  • Rafael Oriol
  • Serge Pérez
Glycoconjagate Journal

DOI: 10.1007/BF00731336

Cite this article as:
Imberty, A., Mikros, E., Koca, J. et al. Glycoconjugate J (1995) 12: 331. doi:10.1007/BF00731336

Abstract

The three-dimensional structures of fourteen histo-blood groups carbohydrate antigens have been established through a combination of molecular mechanics and conformational searching methods. The conformational space available for each disaccharide, constituents of these determinants, has been throroughly characterized. The results have been organized in a data bank fashion. Larger relatives, i.e. 14 tri- and tetrasaccharides of histo-blood group antigens, have been modelled using a different method for exploring the complex potential energy surface. This approach is aimed at establishing all the possible families of conformations, along with the conformational pathways. Different conformational behaviours are exhibited by these oligosaccharides. Some of them, i.e. LeX and LeY tri and tetrasaccharides, are very rigid; 99% of their populations belong to the same conformational family. Others, like H type 1, H type 2 or H type 6 oligosaccharides, are essentially rigid, but a secondary conformational family, corresponding to 3–4% of the total population, can arise. Finally, the H types 3 and 4 trisaccharides, and the A type 1 and A type 2 tetrasaccharides are predicted to behave rather flexibly. The information gathered in the present investigation has been used to analyse the body of experimental evidence, either physical or biological, available for this series of carbohydrate antigens. Of special interest are the several different alignments that can be proposed for these molecules. They yield a realistic definition of the three-dimensional features of the epitopes thereby providing essential information about how carbohydrate antigens are recognized by proteins.

Keywords

Blood groupmolecular modellingoligosaccharide conformation

Copyright information

© Chapman & Hall 1995

Authors and Affiliations

  • Anne Imberty
    • 1
  • Emmanuel Mikros
    • 2
  • Jaroslav Koca
    • 3
  • Rosella Mollicone
    • 4
  • Rafael Oriol
    • 4
  • Serge Pérez
    • 2
  1. 1.Laboratoire de Synthèse Organique-CNRSFaculté des Sciences et TechniquesNantes cedex 03France
  2. 2.Ingéniérie Moléculaire, INRANantes cedex 03France
  3. 3.Department of Organic Chemistry, Faculty of ScienceMasaryk UniversityBrnoCzech Republik
  4. 4.INSERM U178, Hôpital Paul-BrousseVillejuifFrance
  5. 5.Department of PharmacyUniversity of Athens, Panespistimiopoli, ZografouAthensGreece