title: NMR-based, molecular dynamics- and random walk molecular mechanics-supported study of conformational aspects of a carbohydrate ligand (Gal beta 1-2Gal beta 1-R) for an animal galectin in the free and in the bound state.
abstract: The binding of a carbohydrate to a lectin may affect the conformation of the ligand. To address this question for the galectin from chicken liver, the conformation of Gal beta 1-2Gal beta 1-R was analyzed in the free and in the galectin-bound state with 2D-ROESY- and 1D- as well as 2D-transferred NOE-experiments. A computer-assisted analysis of spatial parameters of the ligand by molecular dynamics (MD) and random walk molecular mechanics (RAMM) calculations, taking different dielectric constraints from epsilon = 1 to epsilon = 80 and various force fields into account, were instrumental to define the energetic minima of the free state. NMR-derived interresidual distance constraints enabled a conformational mapping. The two overlapping interresidual distance constraints obtained from transferred-NOE experiments of the galectin-ligand complex clearly support the notion that the conformation of the disaccharide in the bound state is at least very close to its global energy minimum state in solution.
authors.affiliation: Institut für Physiologische Chemie, Tierärztliche Fakultät, Ludwig-Maximilians-Universität, München, Germany.
authors.forename: H C
authors.initials: HC
authors.lastname: Siebert
authors.forename: M
authors.initials: M
authors.lastname: Gilleron
authors.forename: H
authors.initials: H
authors.lastname: Kaltner
authors.forename: C W
authors.initials: CW
authors.lastname: von der Lieth
authors.forename: T
authors.initials: T
authors.lastname: Kozár
authors.forename: N
authors.initials: N
authors.lastname: Bovin
authors.forename: E Y
authors.initials: EY
authors.lastname: Korchagina
authors.forename: J F
authors.initials: JF
authors.lastname: Vliegenthart
authors.forename: H J
authors.initials: HJ
authors.lastname: Gabius
mesh_terms: D000818:Animals; D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D002645:Chickens; D003196:Computer Graphics; D037161:Galectins; D006388:Hemagglutinins / Q000302:isolation & purification / Q000378:metabolism*; D008024:Ligands; D008099:Liver / Q000378:metabolism; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009844:Oligosaccharides / Q000138:chemical synthesis / Q000737:chemistry* / Q000378:metabolism*
chemical_list: D037161:Galectins; D006388:Hemagglutinins; D008024:Ligands; D009844:Oligosaccharides