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.
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.
Richardson
J M
JM
Centre for Biomolecular Sciences, University of St. Andrews, UK.
Milton
M J
MJ
Homans
S W
SW
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
D009844:Oligosaccharides; D012996:Solutions; D005677:G(M1) Ganglioside; D002772:Cholera Toxin