Structural glycobiology: a game of snakes and ladders.
Structural glycobiology: a game of snakes and ladders.
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DOI：
10.1093/glycob/cwn026
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发表时间：
2008-06
期刊：
影响因子：
4.3
通讯作者：
Woods RJ
中科院分区：
文献类型：
--
作者：
DeMarco ML;Woods RJ
寡糖和多糖是非常灵活的分子，在生理条件下形成一系列明确的旋转异构体状态。这种非均相构象系综的表征一直是阻碍碳水化合物高分辨结构确定的主要障碍，也是理解碳水化合物结构和功能之间关系的瓶颈。这一挑战迫使该领域开发和应用理论和实验方法，通过捕获和解卷积碳水化合物的结构和动力学性质来探索构象系综。这篇综述着重于已成功地结合实验来详细描述碳水化合物在溶液中和与蛋白质的复合体中的三维结构的计算方法。此外，还讨论了碳水化合物-蛋白质复合体三维结构表征的新兴实验技术和结构糖生物学领域未来的挑战。综述分为五个部分：(1)碳水化合物的复杂性和可塑性，(2)碳水化合物-蛋白质相互作用的预测，(3)碳水化合物-蛋白质复合体的相对和绝对结合自由能的计算，(4)碳水化合物-蛋白质结构实验表征的新兴和发展中的技术，以及(5)结构糖科学的当前挑战。
Oligo- and polysaccharides are infamous for being extremely flexible molecules, populating a series of well-defined rotational isomeric states under physiological conditions. Characterization of this heterogeneous conformational ensemble has been a major obstacle impeding high-resolution structure determination of carbohydrates and acting as a bottleneck in the effort to understand the relationship between the carbohydrate structure and function. This challenge has compelled the field to develop and apply theoretical and experimental methods that can explore conformational ensembles by both capturing and deconvoluting the structural and dynamic properties of carbohydrates. This review focuses on computational approaches that have been successfully used in combination with experiment to detail the three-dimensional structure of carbohydrates in a solution and in a complex with proteins. In addition, emerging experimental techniques for three-dimensional structural characterization of carbohydrate–protein complexes and future challenges in the field of structural glycobiology are discussed. The review is divided into five sections: (1) The complexity and plasticity of carbohydrates, (2) Predicting carbohydrate–protein interactions, (3) Calculating relative and absolute binding free energies for carbohydrate–protein complexes, (4) Emerging and evolving techniques for experimental characterization of carbohydrate–protein structures, and (5) Current challenges in structural glycoscience.
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影响因子：
3.1
作者：
Bhunia, A;Jayalakshmi, V;Peters, T
通讯作者：
Peters, T
影响因子：
3.1
作者：
FICHTINGERSCHEPMAN, AMJ;KAMERLING, JP;WESTBROEK, P
通讯作者：
WESTBROEK, P
影响因子：
3
作者：
BROOKS, BR;BRUCCOLERI, RE;KARPLUS, M
通讯作者：
KARPLUS, M
影响因子：
0.3
作者：
Banin, E;Neuberger, Y;Dukler, A
通讯作者：
Dukler, A
影响因子：
3.1
作者：
Bohne-Lang, A;Lang, E;von der Lieth, CW
通讯作者：
von der Lieth, CW