蛋白质-蛋白质界面热点残基预测及其在线工具

Predictions of hot spot residues in protein-protein interfaces and its web-based tools

蛋白质-蛋白质结合热点是界面中对结合自由能有着显著贡献的一小簇残基。捕捉和揭示这类热点残基可以加深对蛋白质间相互作用机制的理解,为蛋白质工程和药物设计提供指导。但实验技术费时费力且代价昂贵。计算工具可用于辅助和补充实验上的尝试。该文较详细、系统地介绍了蛋白质界面热点的特性、计算预测的策略与技术,并应用实例进一步说明这些方法学的特征;还介绍了界面热点的数据库和一些主要的在线预测工具,旨在为设计、挑选和应用这类工具解决特定问题的研究人员提供指南。

A protein binding hot spot is a cluster of residues in the interface that are energetically important for the binding of the protein with its interaction partner.The catch and identification of hot spots in protein interfaces can deepen our understanding of protein-protein interaction,and give useful information to protein engineering and drug design.However,experimental techniques are lengthy,labor intensive and costly.Computational tools can be used to assist and complement experimental efforts.By the numbers,this review summarizes the characteristics of hot spots in protein interfaces,computational prediction strategy and technique,and explains the methodology features by applications example ulteriorly.At one time,it also introduces the databases of hot spots in protein interfaces and some primary web-based prediction tools to provide guidance for the researchers who need to design,select and apply these tools to solve relative problems.