Molecular Simulations of Intact Anion Exchanger 1 Reveal Specific Domain and Lipid Interactions.

ABSTRACT: Anion exchanger 1 (AE1) is responsible for the exchange of bicarbonate and chloride across the erythrocyte plasma membrane. Human AE1 consists of a cytoplasmic and a membrane domain joined by a 33-residue flexible linker. Crystal structures of the individual domains have been determined, but the intact AE1 structure remains elusive. In this study, we use molecular dynamics simulations and modeling to build intact AE1 structures in a complex lipid bilayer that resembles the native erythrocyte plasma membrane. AE1 models were evaluated using available experimental data to provide an atomistic view of the interaction and dynamics of the cytoplasmic domain, the membrane domain, and the connecting linker in a complete model of AE1 in a lipid bilayer. Anionic lipids were found to interact strong

SUBMITTER: De Vecchis D 

PROVIDER: S-EPMC6818359 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature