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Differential Dynamics at Glycosidic Linkages of an Oligosaccharide as Revealed by C-13 NMR Spin Relaxation and Stochastic Modeling
Stockholm University, Faculty of Science, Department of Organic Chemistry.
Stockholm University, Faculty of Science, Department of Organic Chemistry.ORCID iD: 0000-0001-8303-4481
Number of Authors: 42018 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 122, no 8, p. 2287-2294Article in journal (Refereed) Published
Abstract [en]

Among biomolecules, carbohydrates are unique in that not only can linkages be formed through different positions, but the structures may also be branched. The trisaccharide beta-D-Glcp-(1 -> 3)[beta-D-Glcp-(1 -> 2)]-alpha-D-Manp-OMe represents a model of a branched vicinally disubstituted structure. A C-13 site -specific isotopologue, with labeling in each of the two terminal glucosyl residues, enabled the acquisition of high-quality C-13 NMR relaxation parameters, T-1 and T-2, and heteronuclear NOE, with standard deviations of <= 0.5%. For interpretation of the experimental NMR data, a diffusive chain model was used, in which the dynamics of the glycosidic linkages is coupled to the global reorientation motion of the trisaccharide. Brownian dynamics simulations relying on the potential of mean force at the glycosidic linkages were employed to evaluate spectral densities of the spin probes. Calculated NMR relaxation parameters showed a very good agreement with experimental data, deviating <3%. The resulting dynamics are described by correlation times of 196 and 174 ps for the beta-(1 -> 2)- and beta-(1 -> 3)-linked glucosyl residues, respectively, i.e., different and linkage dependent. Notably, the devised computational protocol was performed without any fitting of parameters.

Place, publisher, year, edition, pages
2018. Vol. 122, no 8, p. 2287-2294
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-154810DOI: 10.1021/acs.jpcb.7b12478ISI: 000426802900011PubMedID: 29385337OAI: oai:DiVA.org:su-154810DiVA, id: diva2:1197587
Available from: 2018-04-13 Created: 2018-04-13 Last updated: 2018-04-13Bibliographically approved

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