Computer simulations of ABC transporter components
Computer simulations of ABC transporter components
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DOI：
10.1139/o06-182
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发表时间：
2006-12-01
影响因子：
2.9
通讯作者：
Tieleman, D. Peter
中科院分区：
文献类型：
--
作者：
Oloo, Eliud O.;Kandt, Christian;Tieleman, D. Peter
目前的计算机模拟技术为研究蛋白质的详细结构和功能动力学以及它们彼此之间以及与其他生物分子的相互作用提供了强大的工具。在这篇小综述中，我们通过讨论ATP结合盒（ABC）转运蛋白的计算研究，说明了计算机建模的最新进展和未来的挑战。ABC转运蛋白具有多个组件，它们以良好协调的方式工作，以实现跨膜的主动转运。这个超家族成员执行运输的机制在很大程度上仍然未知。从高分辨率的晶体结构的几个ABC转运分子的分子动力学模拟已被证明是有用的构象耦合事件，可能会驱动运输的性质的调查。此外，已经取得了丰硕的成果，以预测未知的结构，医学相关的ABC转运蛋白，如P-糖蛋白，使用同源性为基础的计算方法。这里描述的各种技术也适用于获得原子详细了解一般蛋白质的功能机制。
Current computer simulation techniques provide robust tools for studying the detailed structure and functional dynamics of proteins, as well as their interaction with each other and with other biomolecules. In this minireview, we provide an illustration of recent progress and future challenges in computer modeling by discussing computational studies of ATP-binding cassette (ABC) transporters. ABC transporters have multiple components that work in a well coordinated fashion to enable active transport across membranes. The mechanism by which members of this superfamily execute transport remains largely unknown. Molecular dynamics simulations initiated from high-resolution crystal structures of several ABC transporters have proven to be useful in the investigation of the nature of conformational coupling events that may drive transport. In addition, fruitful efforts have been made to predict unknown structures of medically relevant ABC transporters, such as P-glycoprotein, using homology-based computational methods. The various techniques described here are also applicable to gaining an atomically detailed understanding of the functional mechanisms of proteins in general.