Binding and interactions of L-BABP to lipid membranes studied by molecular dynamic simulations

Biochimica Et Biophysica Acta
Marcos Ariel VillarrealGuillermo Montich

Abstract

Chicken liver bile acid-binding protein (L-BABP) is a member of the fatty acid-binding proteins super family. The common fold is a beta-barrel of ten strands capped with a short helix-loop-helix motif called portal region, which is involved in the uptake and release of non-polar ligands. Using multiple-run molecular dynamics simulations we studied the interactions of L-BABP with lipid membranes of anionic and zwitterionic phospholipids. The simulations were in agreement with our experimental observations regarding the electrostatic nature of the binding and the conformational changes of the protein in the membrane. We observed that L-BABP migrated from the initial position in the aqueous bulk phase to the interface of anionic lipid membranes and established contacts with the head groups of phospholipids through the side of the barrel that is opposite to the portal region. The conformational changes in the protein occurred simultaneously with the binding to the membrane. Remarkably, these conformational changes were observed in the portal region which is opposite to the zone where the protein binds directly to the lipids. The protein was oriented with its macrodipole aligned in the configuration of lowest energy within the elect...Continue Reading

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Citations

Oct 17, 2009·Journal of Molecular Modeling·Lihie Ben-Avraham LevinYossi Tsfadia
Jul 27, 2012·Journal of Biomolecular Structure & Dynamics·Adriana EstevesMargot Paulino Zunini
Mar 28, 2009·Biochemical and Biophysical Research Communications·Vanesa GalassiGuillermo G Montich
Mar 27, 2012·Biochimica Et Biophysica Acta·Fernando ZamarreñoMarcelo D Costabel
May 5, 2011·Biochimica Et Biophysica Acta·Lisandro J Falomir-LockhartBetina Córsico
Aug 4, 2015·Physical Chemistry Chemical Physics : PCCP·Ricardo J FerreiraDaniel J V A dos Santos
May 15, 2009·Biopolymers·Hugo L Monaco
Sep 12, 2009·The Journal of Physical Chemistry. B·Ariel A PetrukRosa María S Alvarez
Jul 31, 2021·The FEBS Journal·Julio PusterlaRafael G Oliveira

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