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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 Galβ1‐3 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 globel minimum, is selected upon binding.