Towards understanding the interaction between oligosaccharides and water molecules
Towards understanding the interaction between oligosaccharides and water molecules
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DOI：
10.1016/j.carres.2005.01.014
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发表时间：
2005-04-11
影响因子：
3.1
通讯作者：
Almond, A
中科院分区：
文献类型：
--
作者：
Almond, A
复合碳水化合物与许多重要的生物过程有关，并且与水有很强的相互作用。这种通过多个羟基与分子水的密切相互作用可能是它们在进化过程中选择的紧急结构和动力学的组成部分。通过分子动力学模拟，研究和对比了不同寡糖分子间的相互作用，以建立键取向、糖外聚化和水相互作用之间的关系。特别是，在α键和甘露糖和葡萄糖残基之间的相互作用，这是在低聚糖中常见的考虑。在2-、3-和6位由α键连接的糖被发现通过弱氢键和水桥的组合相互作用，这取决于糖的外显异构状态。由于它们的三维结构，它们也可能与低聚糖中不连续的糖残基相互作用，这可以通过排除水而导致有序结构。另一方面，β键（3位和4位）保持了很强的氢键，参与水桥的能力有限，主要与直接连接的糖相互作用。因此，α -连接糖的序列形成紧凑的支链结构，具有构象灵活性，而β -连接形成延伸的、相对刚性的结构，适用于结构分子和蛋白结合低聚糖的末端。这些结果进一步提供了化学结构、水相互作用以及低聚糖中特定糖和键的紧急形式和功能之间的初步联系。(c) 2005 Elsevier Ltd版权所有。
Complex carbohydrates are implicated in many important biological processes, and have a strong interaction with water. This close interplay with molecular water through multiple hydroxyls may be an integral part of their emergent structure and dynamics, as selected during evolution. Using molecular dynamics simulations with explicit water the interactions at the linkages within a variety of oligosaccharides are investigated and contrasted, in order to establish correlations between linkage orientation, sugar epimerization, and water interaction. In particular, interactions at alpha linkages, and between mannose and glucose residues, that are common in oligosaccharides are considered. Sugars joined by alpha linkages at the 2-, 3-, and 6-position were found to interact via a combination of weak hydrogen-bonds and water-bridges, which is dependent on the epimerization state of the sugars. Due to their three-dimensional structure, they are also likely to interact with noncontiguous sugar residues in an oligosaccharide, which can lead to ordered structures through the exclusion of water. On the other hand, beta linkages (to 3- and 4-position) maintain strong hydrogen-bonds, have a limited ability to be involved in water-bridges, and predominantly interact with the directly attached sugars. Therefore, sequences of alpha-linked sugars form compact, branched structures that have conformational flexibility, and beta linkages form extended, relatively rigid structures, suitable for structural molecules, and at the termini of protein bound oligosaccharides. These results provide further tentative ties between chemical structure, water interactions, and the emergent form and function of specific sugars and linkages in oligosaccharides. (c) 2005 Elsevier Ltd. All rights reserved.