title: Solution dynamics of the oligosaccharide moiety of ganglioside GM1: comparison of solution conformations with the bound state conformation in association with cholera toxin B-pentamer.
abstract: The solution dynamics of the oligosaccharide moiety of ganglioside GM1 have been determined by use of a combination of 1H rotating frame Overhauser effect measurements and restrained molecular dynamics simulations. It is found that the Galbeta1-3 and NeuNAc moieties which are primarily recognized by cholera toxin both exhibit considerable torsional flexibility about their respective glycosidic linkages. A comparison with the bound state conformation of the ganglioside in association with cholera toxin B-pentamer, shows that a low energy conformation of the oligosaccharide, which closely approximates the global minimum, is selected upon binding.
authors.affiliation: Centre for Biomolecular Sciences, University of St. Andrews, UK.
authors.forename: J M
authors.initials: JM
authors.lastname: Richardson
authors.forename: M J
authors.initials: MJ
authors.lastname: Milton
authors.forename: S W
authors.initials: SW
authors.lastname: Homans
mesh_terms: D002240:Carbohydrate Sequence; D002772:Cholera Toxin / Q000378:metabolism*; D005677:G(M1) Ganglioside / Q000737:chemistry* / Q000378:metabolism; D008969:Molecular Sequence Data; D015394:Molecular Structure; D009844:Oligosaccharides / Q000737:chemistry* / Q000378:metabolism; D012996:Solutions
chemical_list: D009844:Oligosaccharides; D012996:Solutions; D005677:G(M1) Ganglioside; D002772:Cholera Toxin