Binding Characterization of GPCRs-Modulator by Molecular Complex Characterizing System (MCCS).

ABSTRACT: Increasing attention has been devoted to allosteric modulators as the preferred therapeutic agents for their colossal advantages such as higher selectivity, fewer side effects, and lower toxicity since they bind at allosteric sites that are topographically distinct from the classic orthosteric sites. However, the allosteric binding pockets are not conserved and there are no cogent methods to comprehensively characterize the features of allosteric sites with the binding of modulators. To overcome this limitation, our lab has developed a novel algorithm that can quantitatively characterize the receptor-ligand binding feature named Molecular Complex Characterizing System (MCCS). To illustrate the methodology and application of MCCS, we take G protein coupled receptors (GPCRs) as an example. F

SUBMITTER: Feng Z 

PROVIDER: S-EPMC10063373 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature