The transport pathway in the ABCG2 protein and its regulation revealed by molecular dynamics simulations.

ABSTRACT: Atomic-level structural insight on the human ABCG2 membrane protein, a pharmacologically important transporter, has been recently revealed by several key papers. In spite of the wealth of structural data, the pathway of transmembrane movement for the large variety of structurally different ABCG2 substrates and the physiological lipid regulation of the transporter has not been elucidated. The complex molecular dynamics simulations presented here may provide a breakthrough in understanding the steps of the substrate transport process and its regulation by cholesterol. Our analysis revealed drug binding cavities other than the central binding site and delineated a putative dynamic transport pathway for substrates with variable structures. We found that membrane cholesterol accelerated drug tr

SUBMITTER: Nagy T 

PROVIDER: S-EPMC7966132 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature