植物炭疽病真菌金属硫蛋白的三级结构预测

A Prediction for The Tertiary Structure of Metallothionein CAP3 From Colletotrichum gloeosporioides

根据实验测定的Ⅰ类金属硫蛋白 (metallothionein ,MT)三级结构的实验数据 ,给出该类蛋白质的两种特征结构 (CXC、CXXC一级结构 ,半胱氨酸 金属络合簇三级结构 )的原子间距离约束条件 ,然后运用距离几何算法计算出一系列可能的构象 .从这些构象中经统计分析筛选出目标函数值显著较小的结构作为所预测蛋白质的三级结构模型 .用已知结构的蓝蟹MT对方法进行检验证实其可行性后 ,对植物炭疽病真菌金属硫蛋白CAP3进行了三级结构预测 .

Based on the experimental data of metallothionein-I (MT-1) tertiary structures, interatomic distance constraints of two characteristic structures (CXC, CXXC sequence pattern and metal-Cys chelate tertiary structure) were constructed. Then the distance geometry method was used to work out a number of possible structures, from which those with remarkably lower target function value were selected by a statistical analysis as the predicted tertiary structure models. The predicted structure of blue crab by this method was similar to the experimentally determined structure showed that this method could be used to MT prediction. The tertiary structure of a metallothionein CAP3 from Colletotrichum gloeosporioides was modeled. The predicted structure is similar to those of its homologous NIT proteins in metal-Cys combination, and reasonable in its structure energy as well as in its fold motif.