通过全局对接优化实现蛋白质界面的形状互补性。

Shape complementarity at protein interfaces via global docking optimisation.

机构信息

Bioinformatics, Wolfson CARD, The Wolfson Wing, Hodgkin Building, King's College London, SE1 1UL, UK.

出版信息

J Mol Graph Model. 2018 Sep;84:69-73. doi: 10.1016/j.jmgm.2018.06.011. Epub 2018 Jun 15.

DOI:10.1016/j.jmgm.2018.06.011

Abstract

Protein complexes are characterised by shape complementarity at the interface. Here we present a simple fast global shape fitting algorithm to investigate the extent to which interfaces are global minima of complementarity. The algorithm is applied to a varied set of hetero and homo complexes and complexes between complexes showing that over 90% of large interfaces are global maxima in the space of shape complementarity.

摘要

蛋白质复合物的特征在于界面处的形状互补性。在这里，我们提出了一种简单快速的全局形状拟合算法，以研究界面在多大程度上是互补性的全局最小值。该算法应用于各种异质和同质复合物以及复合物之间的复合物，结果表明，超过 90%的大界面是形状互补性空间中的全局最大值。