PDBsum entry 1hpn

Glycosaminoglycan

PDB id: 1hpn

Contents

Ligands

SGN-IDS-SGN-IDS-SGN-IDS-SGN-IDS-SGN-IDS-SGN-IDS

References listed in PDB file

Key reference

• Title: N.M.R. And molecular-Modelling studies of the solution conformation of heparin.
• Authors: B.Mulloy, M.J.Forster, C.Jones, D.B.Davies.
• Ref.: Biochem J, 1993, 293, 849-858.
• PubMed id: 8352752

Abstract

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].

Secondary reference #1

• Title: The effect of variation of substitution on the solution conformation of heparin: a spectroscopic and molecular modelling study.
• Authors: B.Mulloy, M.J.Forster, C.Jones, A.F.Drake, E.A.Johnson, D.B.Davies.
• Ref.: Carbohydr Res, 1994, 255, 1.
• PubMed id: 8181000

Secondary reference #2

• Title: Noemol: integrated molecular graphics and the simulation of nuclear overhauser effects in nmr spectroscopy.
• Authors: M.Forster, C.Jones, B.Mulloy.
• Ref.: J Mol Graph, 1989, 7, 196.
• PubMed id: 2486821