N.m.r. and molecular-modelling studies of the solution conformation of heparin

The solution conformations of heparin and de-N-sulphated, re-N-acetylated heparin have been determined by a combination of n.m.r. spectroscopic and molecular-modelling techniques. The 1H- and 13C-n.m.r. spectra of these polysaccharides have been assigned. Observed 1H-1H nuclear Overhauser enhancemen...

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Bibliographic Details
Published in:Biochemical journal 1993-08, Vol.293 (3), p.849-858
Main Authors: MULLOY, B, FORSTER, M. J, JONES, C, DAVIES, D. B
Format: Article
Language:English
Subjects:
Biological and medical sciences
Carbon Isotopes
Disaccharides - chemistry
Fundamental and applied biological sciences. Psychology
Heparin - chemistry
Magnetic Resonance Spectroscopy
Models, Molecular
Molecular biophysics
Molecular Weight
Protein Conformation
Solutions
Structure in molecular biology
Tridimensional structure
Tritium
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Summary:The solution conformations of heparin and de-N-sulphated, re-N-acetylated heparin have been determined by a combination of n.m.r. spectroscopic and molecular-modelling techniques. The 1H- and 13C-n.m.r. spectra of these polysaccharides have been assigned. Observed 1H-1H nuclear Overhauser enhancements (n.O.e.s) have been simulated using the program NOEMOL [Forster, Jones and Mulloy (1989) J. Mol. Graph. 7, 196-201] for molecular models derived from conformational-energy calculations; correlation times for the simulations were chosen to fit experimentally determined 13C spin-lattice relaxation times. In order to achieve good agreement between calculated and observed 1H-1H n.O.e.s it was necessary to assume that the reorientational motion of the polysaccharide molecules was not isotropic, but was that of a symmetric top. The resulting model of heparin in solution is similar to that determined in the fibrous state by X-ray-diffraction techniques [Nieduszynski, Gardner and Atkins (1977) Am. Chem. Soc. Symp. Ser. 48, 73-80].
ISSN:0264-6021
1470-8728
DOI:10.1042/bj2930849