同源建模在纤维素酶分子改造中的应用

同源建模技术(homology modeling)给蛋白质的研究带来了新的希望,在理论上解决了结构预测和功能分析以及蛋白质工程实施方面所面临的难题.纤维素酶(cellulase)是能水解纤维素生成纤维二糖和葡萄糖的一组酶的总称.对纤维素酶的研究目前已经发展到结构功能分析、理性设计等方面.由于实验方法不能胜任全部纤维素酶结构的测定工作,故以计算机为依托的同源建模技术便发挥着重要作用,它在纤维素酶分子改造中的应用主要有:家族同源分析、研究功能氨基酸的作用机理、基于分子结构的理性设计、预测突变体结构和新功能等.随着同源建模技术自身的不断完善,以及分子对接、分子动力学模拟等技术的发展,计算机模拟技术将在酶分子的改造过程中显示出巨大的生命力.

The Application of Homology Modeling in The Cellulase Molecule Evolution

Homology modeling methodology has inspired much new hope for the researches of protein, it solves problems in the protein structure prediction, functional analysis and protein engineering theoretically. Cellulases are increasingly being more important for a large variety of industrial purposes, e.g. within the fuel industry, in the textile industry, in paper pulp processing and so on. Consequently substantial effort has gone into cellulase's cloning, expression and site-directed mutagenesis as well as their structures, functions, and interactions of components of cellulase enzyme systems. However, the reported three-dimensional structures of cellulases from Protein Date Base are not sufficient to the rational design of cellulase mutants, so homology modeling methodology has been applied into molecule artificial evolution of cellulase. Its application mainly includes the mechanism study of functional amino acids, rational design of mutant sites, family homology analysis, structural prediction and functional study of mutants. Along with the development of molecular docking and molecular dynamics simulation, homology modeling will display powerful vitality in the cellulase molecule evolution.