Insights into Substrate and Inhibitor Selectivity among Human GLUT Transporters through Comparative Modeling and Molecular Docking.

ABSTRACT: The solute carrier 2 family is composed of 14 transporters, which are members of the major facilitator superfamily. Despite their high physiological importance, there are still many open questions concerning their function and specificity, and in some cases, their physiological substrate is still unknown. To understand the determinants of the substrate and inhibitor specificity, we modeled all human glucose transport carriers (GLUTs) and simulated their interaction with known ligands. Comparative modeling was performed with the @TOME-2 pipeline, employing multiple templates and providing an ensemble of models for each GLUT. We analyzed models in both outward-occluded and inward-open conformations, to compare exofacial and endofacial binding sites throughout the family and understand differ

SUBMITTER: Ferreira RS 

PROVIDER: S-EPMC7244221 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature