Relationship between structure and three-bond proton-proton coupling constants in glycosaminoglycans

被引：26

作者：

Hricovini, M. ^{[1
]}

Bizik, F.

机构：

[1] Slovak Acad Sci, Inst Chem, Bratislava 84538, Slovakia

[2] Slovak Acad Sci, Inst Virol, Bratislava 84245, Slovakia

来源：

CARBOHYDRATE RESEARCH | 2007年 / 342卷 / 06期

关键词：

glycosaminoglycans; DFT calculations; three-bond coupling constants; conformation; FIBROBLAST-GROWTH-FACTOR; CONFORMATIONAL FLEXIBILITY; IDURONATE RESIDUE; HEPARAN-SULFATE; DENSITY; OLIGOSACCHARIDES; SEQUENCES; DYNAMICS; BINDING; RING;

D O I：

10.1016/j.carres.2007.01.003

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Theoretical calculations using the DFT theory at the B3LYP/6-311++G** level were used to determine the molecular geometry of various glycosaminoglycan (GAG) molecules. Three-bond proton-proton spin-spin coupling constants ((3)J(H-C-C-H)) were then computed and compared with the published experimental data of selected mono- and disaccharides. The computed (3)J(H-C-C-H) values showed a strong dependence on the molecular geometry and varied up to 12 Hz. This dependence was expressed in a simple analytical form relating (3)J(H-C-C-H) and torsion angles. The population of conformers in heparin and other biologically active GAGS has also been estimated using the computed coupling constants. (c) 2007 Elsevier Ltd. All rights reserved.

引用

页码：779 / 783

页数：5

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