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|1hpn, 2 NMR models ()|
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 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].
N.m.r. and molecular-modelling studies of the solution conformation of heparin., Mulloy B, Forster MJ, Jones C, Davies DB, Biochem J. 1993 Aug 1;293 ( Pt 3):849-58. PMID:8352752
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
About this Structure
Full experimental information is available from OCA.