用于蛋白质分子设计的环区模建方法

利用距离约束的数据库搜索方法和接触势能分析技术，提出了一种用来模建蛋白质结构环区的分子模建方法。通过对珠蛋白、丝氨酸蛋白酶、钙结合蛋白和溶菌酶中的５０个环区的模建，证明上述方法是可行的。对总区５０个环区的模建表明，８６％的环区可以模建，只有１４％的环区不能模建。研究结果表明这种方法非常适用于蛋白质工程中的环区模建。

Modeling Method of Loop for Protein Molecular Design

A molecular modeling scheme using distance-restraint- based database search and contact potential analysis is proposed for modeling loop region of protein.The procedure has been proved reliable through modeling 50 loop regions in globins,serine proteinases,calcium-binding proteins and lysozyme. It is shown that 86%(43 out of 50) of the test cases can be modeled and 14%(7 out of 50) can not be modeled (main-chain Ca-atoms root-mean-square(r.m.s.) deviations greater than 1.0A).It is demonstrated that the scheme can be used to model loops in protein engineering.