Measuring the magnitude of internal motion in a complex hexasaccharide

Soumya Ganguly; Junchao Xia; Claudio Margulis; Liz Stanwyck; C Allen Bush

doi:10.1002/bip.21532

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Measuring the magnitude of internal motion in a complex hexasaccharide

Journal article

Peer reviewed

Measuring the magnitude of internal motion in a complex hexasaccharide

Soumya Ganguly, Junchao Xia, Claudio Margulis, Liz Stanwyck and C Allen Bush

Biopolymers, Vol.95(1), pp.39-50

01/2011

DOI: 10.1002/bip.21532

PMID: 20683925

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Abstract

For the development of a scheme for quantitative experimental estimation of internal motion in the complex human milk hexasaccharide lacto-N-di-fuco hexose I (LNDFH I), we measured a large number of experimental residual dipolar couplings in liquid crystal orienting media. We present a total of 40 (13)C--(1)H and (1)H--(1)H dipolar coupling values, each representing distinct directions of internuclear vectors. The NMR data were interpreted with established methods for analysis of rigid subdomains of the oligosaccharide as well as a novel method in which dipolar couplings were calculated over an ensemble of conformers from a solvent Molecular Dynamics trajectory using multiple linear regression analysis. The Lewis(b) epitope region of LNDFH I assumed a single unique conformation with internal motion described by fluctuations of 5-10° in glycosidic dihedral angles consistent with previous studies. Greater flexibility was observed for the remaining GlcNAc1→3-β-D-Gal and β-D-Gal1→4Glc linkages, with the former glycosidic linkage existing in a conformational exchange among three states. The results were also supported by similar results of calculations carried out with conformers obtained from a simple Monte Carlo simulation without explicit solvent.

Carbohydrate Sequence

Motion

Magnetic Resonance Spectroscopy

Computer Simulation

Humans

Oligosaccharides - chemistry

Molecular Sequence Data

Milk, Human

Details

Title: Subtitle: Measuring the magnitude of internal motion in a complex hexasaccharide
Creators: Soumya Ganguly - Department of Chemistry and Biochemistry, University of Maryland Baltimore County, Baltimore, MD 21250, USA
Junchao Xia
Claudio Margulis
Liz Stanwyck
C Allen Bush
Resource Type: Journal article
Publication Details: Biopolymers, Vol.95(1), pp.39-50
Publisher: United States
DOI: 10.1002/bip.21532
PMID: 20683925
ISSN: 0006-3525
eISSN: 1097-0282
Language: English
Date published: 01/2011
Academic Unit: Chemistry
Record Identifier: 9983985808702771

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