Interaction of the human erythrocyte Band 3 anion exchanger 1 (AE1, SLC4A1) with lipids and glycophorin A: Molecular organization of the Wright (Wr) blood group antigen

PLoS Computational Biology
Antreas Kalli, Reinhart A F Reithmeier

Abstract

The Band 3 (AE1, SLC4A1) membrane protein is found in red blood cells and in kidney where it functions as an electro-neutral chloride/bicarbonate exchanger. In this study, we have used molecular dynamics simulations to provide the first realistic model of the dimeric membrane domain of human Band 3 in an asymmetric lipid bilayer containing a full complement of phospholipids, including phosphatidylinositol 4,5-bisphosphate (PIP2) and cholesterol, and its partner membrane protein Glycophorin A (GPA). The simulations show that the annular layer in the inner leaflet surrounding Band 3 was enriched in phosphatidylserine and PIP2 molecules. Cholesterol was also enriched around Band 3 but also at the dimer interface. The interaction of these lipids with specific sites on Band 3 may play a role in the folding and function of this anion transport membrane protein. GPA associates with Band 3 to form the Wright (Wr) blood group antigen, an interaction that involves an ionic bond between Glu658 in Band 3 and Arg61 in GPA. We were able to recreate this complex by performing simulations to allow the dimeric transmembrane portion of GPA to interact with Band 3 in a model membrane. Large-scale simulations showed that the GPA dimer can bridge B...Continue Reading

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Citations

Aug 12, 2020·Biochemical Society Transactions·Maria HrmovaStephen D Tyerman
Oct 2, 2020·Biological & Pharmaceutical Bulletin·Takeo Yamaguchi, Toshihiro Ishimatu
Mar 4, 2020·Computational and Structural Biotechnology Journal·Karolina MitusińskaArtur Góra
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Mar 25, 2021·Expert Review of Hematology·Serena EkmanXuan T Bui
Dec 29, 2020·Biophysical Chemistry·Virjinia DoltchinkovaPlamena R Angelova
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Jan 10, 2019·Chemical Reviews·Siewert J MarrinkMark S P Sansom
Feb 14, 2019·Chemical Reviews·Valentina CorradiD Peter Tieleman

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Software Mentioned

GROMACS
Modeller
cavity
GPA
trj
Band3
large
ndx

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