抗冻蛋白与细胞色素蛋白P450水合层重定向动力学的比较分析

Comparative Analysis of Hydration Layer Reorientation Dynamics of Antifreeze Protein and Protein Cytochrome P450

抗冻蛋白抑制冰结晶的机制仍不清晰.例如,抗冻蛋白的水合水动力学及其与抗冻活性之间的关系尚无定论.本文通过理论模拟,比较研究了来自云杉蚜虫的抗冻蛋白和细胞色素蛋白P450第一水合层中的水分子重定向动力学.氢键供体水分子周围潜在受体水分子数量的增加导致水分子之间氢键交换的加速.因此,抗冻蛋白抗冻活性区周围水分子的跳跃重定向动力学加速.由于氢键交换的相互耦合和激发,随着氢键交换的加速,整个氢键网络的重排和水分子的框架重定向也被加速.因此,抗冻蛋白的水分子重定向动力学比细胞色素蛋白P450更快.本研究为理解抗冻蛋白提供了新的物理图像,并对抗冻蛋白的抗冻机理有了新的认识.

Antifreeze proteins(AFPs)inhibit ice recrystallization by a mechanism remaining largely elusive.Dynamics of AFPs’hydration water and its involvement in the antifreeze activity have not been identified conclusively.We herein,by simulation and theory,examined the water reorientation dynamics in the first hydration layer of an AFP from the spruce budworm,Choristoneura fumiferana,compared with a protein cytochrome P450(CYP).The increase of potential acceptor water molecules around donor water molecules leads to the acceleration of hydrogen bond exchange between water molecules.Therefore,the jump reorientation of water molecules around the AFP active region is accelerated.Due to the mutual coupling and excitation of hydrogen bond exchange,with the acceleration of hydrogen bond exchange,the rearrangement of the hydrogen bond network and the frame reorientation of water are accelerated.Therefore,the water reorientation dynamics of AFP is faster than that of CYP.The results of this study provide a new physical image of antifreeze protein and a new understanding of the antifreeze mechanism of antifreeze proteins.