Carbohydrate Structure Database oligosaccharide conformation tool

Carbohydrate Structure Database oligosaccharide conformation tool Full article

Journal

Glycobiology
ISSN: 1460-2423 , E-ISSN: 0959-6658

Output data

Year: 2022, Volume: 32, Number: 6, Pages: 460-468 Pages count : 9 DOI: 10.1093/glycob/cwac011

Authors

Scherbinina S I ¹ , Frank M ² , Toukach P V ³

Affiliations

1	Higher Chemical College, D. Mendeleev University of Chemical Technology of Russia, Miusskaya Square 9, 125047 Moscow, Russia.
2	Biognos AB, Box 8963, 40274 Göteborg, Sweden.
3	N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Science, Leninsky prospect 47, 119991 Moscow, Russia.

Population analysis in terms of glycosidic torsion angles is frequently used to reveal preferred conformers of glycans. However, due to high structural diversity and flexibility of carbohydrates, conformational characterization of complex glycans can be a challenging task. Herein, we present a conformation module of oligosaccharide fragments occurring in natural glycan structures developed on the platform of the Carbohydrate Structure Database. Currently, this module deposits free energy surface and conformer abundance maps plotted as a function of glycosidic torsions for 194 “inter”residue bonds. Data are automatically and continuously derived from explicit-solvent molecular dynamics (MD) simulations. The module was also supplemented with high-temperature MD data of saccharides (2,403 maps) provided by GlycoMapsDB (hosted by GLYCOSCIENCES.de project). Conformational data defined by up to 4 torsional degrees of freedom can be freely explored using a web interface of the module available at http://csdb.glycoscience.ru/database/core/search_conf.html.

Scherbinina S.I. , Frank M. , Toukach P.V.
Carbohydrate Structure Database oligosaccharide conformation tool
Glycobiology. 2022. V.32. N6. P.460-468. DOI: 10.1093/glycob/cwac011 WOS Scopus OpenAlex

≡ Web of science:	WOS:000785703800001
≡ Scopus:	2-s2.0-85127566071
≡ OpenAlex:	W4220830315