NMR Characterization of the Dynamic Conformations of Oligosaccharides

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Abstract

NMR spectroscopy is a potentially powerful method to delineate dynamic conformational ensembles of oligosaccharides in solution. The carbohydrate-oriented NMR approach has become more promising owing to recent methodological advances in the stages of sample preparation, spectral measurement, and data interpretation. The state-of-the-art methodology is best exemplified by conformational analyses of a series of high-mannose-type oligosaccharides, which carry fate determinants of glycoproteins recognized by a panel of intracellular lectins. Genetically engineered yeast strains are employed for the production of homogeneous oligosaccharides with isotope labeling. Paramagnetic effects including lanthanide-induced pseudo-contact shifts provide long-distance geometrical information for oligosaccharides complementing the local conformational information provided by the nuclear Overhauser effect and scalar coupling. NMR data thus collected are useful for validating conformational ensembles derived from molecular dynamics simulation, enabling the exploration of conformational spaces of oligosaccharides in solution. NMR spectroscopy combined with molecular dynamics simulation provides complementary views to crystal structures regarding lectin–oligosaccharide interactions, which are characterized by conformational adaptability of the oligosaccharides involving conformational selection and induced-fit processes. NMR spectroscopy integrated with synthetic chemistry, molecular and cellular biology, and computational simulation along with other biophysical methods will lead to the next generation of advances in glycobiology and glycotechnology.

Keywords

Oligosaccharide Carbohydrate Glycan Glycoprotein Lectin Molecular chaperone X-ray crystallography Yeast Isotope labeling Paramagnetic effect Paramagnetic relaxation enhancement Pseudo-contact shift Lanthanide Magnetic susceptibility tensor Deuterium-induced isotope shift Molecular dynamics simulation Conformational selection Induced-fit 
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Copyright information

© Springer International Publishing AG 2017

Authors and Affiliations

  • Koichi Kato
    • 1
    • 2
  • Hirokazu Yagi
    • 2
  • Takumi Yamaguchi
    • 2
    • 3
  1. 1.Institute for Molecular Science and Okazaki Institute for Integrative BiosciencesNational Institutes of Natural SciencesOkazakiJapan
  2. 2.Graduate School of Pharmaceutical SciencesNagoya City UniversityMizuho-ku, NagoyaJapan
  3. 3.School of Materials ScienceJapan Advanced Institute of Science and TechnologyNomiJapan

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