猪囊尾蚴半胱氨酸蛋白酶TsCL-1的分子大尺度协同运动与催化功能关系研究

Study on the Large-Scale Molecular Concerted Motions and Function of Cysteine Protease TsCL-1 from Cysticercus Cellulose

目的:通过分析猪囊尾蚴半胱氨酸蛋白酶TsCL-1的分子大尺度协同运动对功能发挥的影响,阐述TsCL-1分子动力学行为与其催化性能的关系。方法:通过对TsCL-1分子动力学模拟的平衡轨迹进行本质动力学分析,对TsCL-1的大尺度协同运动进行研究,探讨其运动模式与生物学功能的关系。结果:TsCL-1的大尺度协同运动模式主要表现为大量表面环区和底物结合部位环区的运动,这些运动会导致底物结合口袋在尺寸和形状上的变化,因此可能和底物的结合、定位、催化以及产物释放有关。结论:TsCL-1的大尺度协同运动模式,与底物的结合、定位和催化反应相关,将有利于其催化功能的发挥。

Objective: The relationship between the molecular dynamics behaviors of TsCL-1 and its catalytic properties was elucidated by analyzing the effects of the large-scale molecular concerted motions and function of cysteine protease TsCL-1 secreted from Cysticercus cellulose. Methods: The Essential Dynamic Analysis was performed to reveal the large concerted motions of TsCL-1,and to find out the relationship between the molecular movement and the catalytic function of the enzyme. Results: The major motion modes of TsCL-1 were concerted displacements of substrate-binding regions and of regions near the substrate-binding sites, which resulted in changes in shape and size of substrate pockets and, as thus, were related to substrate binding, orientation, catalysis, and product release. Conclusion: The major motion modes of TsCL-1 are not only related to substrate binding, location, and catalytic reaction of TsCL-1, but are also beneficial to the catalytic function.