Yu Haibo, Noskov Sergei Yu, Roux Benoît
Department of Biochemistry and Molecular Biology, University of Chicago, Illinois 60637, USA.
J Phys Chem B. 2009 Jun 25;113(25):8725-30. doi: 10.1021/jp901233v.
The topological control hypothesis presented by Bostick and Brooks [Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 9260] has sought to explain binding selectivity in potassium channels based on the premise that a universal measure of ion solvation in different environments is provided by its average coordination structure in bulk water. This leads to the view that ion selectivity is predominantly controlled by the number of ligands coordinating the ion and that the chemical type of those ligands plays a minor role. The significance of the topological control hypothesis and its ability to predict ion selectivity in protein binding sites are examined. It is shown that the framework encounters increasing difficulties when different protein binding sites with similar coordination numbers are considered.
博斯蒂克和布鲁克斯[《美国国家科学院院刊》2007年，第104卷，9260页]提出的拓扑控制假说试图基于这样一个前提来解释钾通道中的结合选择性，即离子在不同环境中的普遍溶剂化测量由其在体相水中的平均配位结构提供。这导致了一种观点，即离子选择性主要由配位离子的配体数量控制，而这些配体的化学类型起次要作用。本文研究了拓扑控制假说的意义及其预测蛋白质结合位点中离子选择性的能力。结果表明，当考虑具有相似配位数的不同蛋白质结合位点时，该框架遇到的困难越来越大。
