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Mechanism of acetylcholinesterase inhibition by fasciculin: a 5-ns molecular dynamics simulation.束丝菌素抑制乙酰胆碱酯酶的机制：5纳秒分子动力学模拟
J Am Chem Soc. 2002 May 29;124(21):6153-61. doi: 10.1021/ja017310h.
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蛋白质-蛋白质结合的熵成本：以乙酰胆碱酯酶与束丝菌素-2结合为例的研究。

The entropic cost of protein-protein association: a case study on acetylcholinesterase binding to fasciculin-2.

作者信息

Minh David D L, Bui Jennifer M, Chang Chia-En, Jain Tushar, Swanson Jessica M J, McCammon J Andrew

出版信息

Biophys J. 2005 Oct;89(4):L25-7. doi: 10.1529/biophysj.105.069336. Epub 2005 Aug 12.

DOI:10.1529/biophysj.105.069336
PMID:16100267
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC1366787/
Abstract

Protein-protein association is accompanied by a large reduction in translational and rotational (external) entropy. Based on a 15 ns molecular dynamics simulation of acetylcholinesterase (AChE) in complex with fasciculin 2 (Fas2), we estimate the loss in external entropy using quasiharmonic analysis and histogram-based approximations of the probability distribution function. The external entropy loss of AChE-Fas2 binding, ∼30 cal/mol K, is found to be significantly larger than most previously characterized protein-ligand systems. However, it is less than the entropy loss estimated in an earlier study by A. V. Finkelstein and J. Janin, which was based on atomic motions in crystals.

摘要

蛋白质-蛋白质结合伴随着平移熵和旋转（外部）熵的大幅降低。基于对乙酰胆碱酯酶（AChE）与束丝菌素2（Fas2）复合物进行的15纳秒分子动力学模拟，我们使用准谐波分析和基于概率分布函数的直方图近似来估计外部熵的损失。发现AChE-Fas2结合的外部熵损失约为30卡/摩尔·开尔文，显著大于大多数先前表征的蛋白质-配体系统。然而，它小于A. V. 芬克尔斯坦和J. 贾宁早期研究中基于晶体中原子运动估计的熵损失。