Exploring Druggable Binding Sites on the Class A GPCRs Using the Residue Interaction Network and Site Identification by Ligand Competitive Saturation.

ABSTRACT: G protein-coupled receptors (GPCRs) play a central role in cellular signaling and are linked to many diseases. Accordingly, computational methods to explore potential allosteric sites for this class of proteins to facilitate the identification of potential modulators are needed. Importantly, the availability of rich structural data providing the locations of the orthosteric ligands and allosteric modulators targeting different GPCRs allows for the validation of approaches to identify new allosteric binding sites. Here, we validate the combination of two computational techniques, the residue interaction network (RIN) model and the site identification by ligand competitive saturation (SILCS) method, to predict putative allosteric binding sites of class A GPCRs. RIN analysis identifies hub re

SUBMITTER: Inan T 

PROVIDER: S-EPMC11425613 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature