Motivation: Allostery is an omnipresent mechanism of the function modulation in proteins via either effector binding or mutations in the exosites. Despite the growing number of on-line servers and databases devoted to prediction/classification of allosteric sites and their characteristics, there is a lack of resources for an efficient and quick estimation of the causality and energetics of allosteric communication. Results: The AlloSigMA server implements a unique approach on the basis of the recently introduced structure-based statistical mechanical models of allosteric signaling. It provides and interactive framework for estimating the allosteric free energy as a result of the ligand(s) binding, mutation(s), and their combinations. Latent regulatory exosites and allosteric effect of mutations can be detected and explored, facilitating the research efforts in protein engineering and allosteric drug design. Availability: The AlloSigMA server is freely available at http://allosigma.bii.a-star.edu.sg/home/.
Bioinformatics, 2017, doi: 10.1093/bioinformatics/btx430
Date of acceptance