Homology Modeling of Protein Targets with MODELLER
Homology Modeling of Protein Targets with MODELLER
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DOI：
10.1007/978-1-4939-9752-7_15
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发表时间：
2019-01-01
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影响因子：
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通讯作者：
de Azevedo, Walter Filgueira, Jr.
中科院分区：
文献类型：
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作者：
Bitencourt-Ferreira, Gabriela;de Azevedo, Walter Filgueira, Jr.
同源建模是一种计算方法，当相似蛋白质的实验数据可用时，可生成蛋白质靶标的三维结构。尽管X射线晶体学和核磁共振波谱等实验方法成功解析了近15万个大分子的结构，但我们的结构知识仍然存在差距。我们可以通过计算方法来弥补这一差距。本章的目标是解释如何对药物开发的蛋白质靶标进行同源建模。我们选择程序 MODELLER 作为同源建模工具。为了说明其用途，我们描述了如何使用 MODELLER 模拟人类细胞周期蛋白依赖性激酶 3 的结构。我们解释了 CDK3 脱辅基酶的建模过程以及该酶与 roscovitine 复合物的结构。
Homology modeling is a computational approach to generate three-dimensional structures of protein targets when experimental data about similar proteins are available. Although experimental methods such as X-ray crystallography and nuclear magnetic resonance spectroscopy successfully solved the structures of nearly 150,000 macromolecules, there is still a gap in our structural knowledge. We can fulfill this gap with computational methodologies. Our goal in this chapter is to explain how to performhomology modeling of protein targets for drug development. We choose as a homology modeling tool the program MODELLER. To illustrate its use, we describe how to model the structure of human cyclin-dependent kinase 3 using MODELLER. We explain the modeling procedure of CDK3 apoenzyme and the structure of this enzyme in complex with roscovitine.