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U.S. Department of Health and Human Services

Scientific Publications by FDA Staff

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J Am Chem Soc 2015 Oct 28;137(42):13444-7

Uncovering nonconventional and conventional hydrogen bonds in oligosaccharides through NMR experiments and molecular modeling: application to sialyl Lewis-X.

Battistel MD, Azurmendi HF, Frank M, Freedberg DI


We describe the direct NMR detection of a C-H···O nonconventional hydrogen bond (Hbond) and provide experimental and theoretical evidence for conventional Hbonds in the pentasaccharide sialyl Lewis-X (sLeX-5) between 5 and 37 °C in water. Extensive NMR structural studies together with molecular dynamics simulations offer strong evidence for significant local dynamics in the LeX core and for previously undetected conventional Hbonds in rapid equilibrium that modulate structure. These NMR studies also showed temperature-dependent 1H and 13C line broadening. The resulting model emerging from this study is more complex than a simple rigid core description of LeX-like molecules and improves our understanding of stabilizing interactions in glycans.

Category: Journal Article
PubMed ID: #26426963 DOI: 10.1021/jacs.5b03824
Includes FDA Authors from Scientific Area(s): Biologics
Entry Created: 2016-02-19