Computational allosteric ligand binding site identification on Ras proteins

Michael McCarthy,  Priyanka Prakash and  Alemayehu A. Gorfe

Department of Integrative Biology and Pharmacology, University of Texas Health Science Center at Houston, 6431 Fannin St., Houston, TX 77030, USA

Acta Biochim Biophys Sin 2016, 48: 3–10; doi: 10.1093/abbs/gmv100

A number of computational techniques have been proposed to expedite the process of allosteric ligand binding site identification in inherently flexible and hence challenging drug targets. Some of these techniques have been instrumental in the discovery of allosteric ligand binding sites on Ras proteins, a group of elusive anticancer drug targets. This review provides an overview of these techniques and their application to Ras proteins. A summary of molecular docking and binding site identification is provided first, followed by a more detailed discussion of two specific techniques for binding site identification in ensembles of Ras conformations generated by molecular simulations.

Allosteric ligand binding sites on Ras identified by pMD

相关论文: