伴刀豆球蛋白A-糖复合物的模拟分析

主要分析ConA与不同的糖特异性结合时其活性位点构象变化的特征。模拟分析了ConA糖结合活性中心氨基酸残基结构特征，同时对相应残基原子可及性表面进行了计算和分析。结果表明：（1）ConA在和不同的糖结合时，存在不同的结合方式；（2）不管ConA和什么糖结合，主要的作用是由活性中心的Tyr12、Asn14、Asp208和Arg228提供的；（3）无论是结合单糖还是寡糖，活性中心总是与第一个糖环起主要的结合作用。

Simulation Analysis of Concanavalin A-Carbohydrate Complexes

In this paper, we aim at the conformational change of the binding site when Concanavalin A complexes with different carbohydrates. We simulated the amino acid residue's structural character of the sugar binding sites of Concanavalin A, and calculated and analyzed solvent accessible surface area of the related residue. Results indicated: (1)There are many difference when Concanavalin A interacts with different carbohydrates; (2)Whichever carbohydrate does the Concanavalin A complex with, the major interactions with carbohydrates are offered by the Tyr12, Asn14, Asp208 and Arg228 of the binding site; (3)At the same time, it's vital that the first sugar ring's interaction with the binding site.