Discovery of cryptic allosteric sites using reversed allosteric communication by a combined computational and experimental strategy.

ABSTRACT: Allostery, which is one of the most direct and efficient methods to fine-tune protein functions, has gained increasing recognition in drug discovery. However, there are several challenges associated with the identification of allosteric sites, which is the fundamental cornerstone of drug design. Previous studies on allosteric site predictions have focused on communication signals propagating from the allosteric sites to the orthosteric sites. However, recent biochemical studies have revealed that allosteric coupling is bidirectional and that orthosteric perturbations can modulate allosteric sites through reversed allosteric communication. Here, we proposed a new framework for the prediction of allosteric sites based on reversed allosteric communication using a combination of computational

SUBMITTER: Ni D 

PROVIDER: S-EPMC8178949 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature