Molecular dynamics study of the interaction between fatty acid binding proteins with palmitate mini-micelles

  • Lihie Ben-Avraham Levin
  • Esther Nachliel
  • Menachem Gutman
  • Yossi Tsfadia


The fatty acid binding proteins (FAPBs) function as intracellular carriers of fatty acid (FA) and related compounds. During the digestion of lipids, the local concentration of FA exceeds their critical micellar concentration; the excess ratio of FA/FABP can be as high as ~1,000/1, consequently building micelles. Considering that the micelle formation is a rapid process, the FABP must be able to remove the mini-micelle. In this study, we describe the results of molecular dynamics simulations of liver basic FABP (Lb-FABP), carried out in the presence of ~20 mM palmitate ions, all in the presence of explicit water and at ionic strength of ~100 mM, approximating physiological conditions. The Lb-FABP appears to react, along with a free FA, with mini-micelle creating a stable complex (on the time scale of the simulations), which is attached to the anti-portal domain of the protein. The complex may be formed by the stepwise addition of free FA or through the interaction of a pre-formed mini-micelle with the free protein. The driving force of the mini-micelle-FABP complex is a combination of electrostatic attraction between the negative carboxylates of the mini-micelle with the positive charge of the N terminal amine residues and Lennard-Jones FA–protein interactions. The preferred tendency of the mini-micelle to react with the anti-portal domain retains the α-helixes of the portal region free for its electrostatic interaction with the membrane, ensuring a rapid unloading of the cargo on the membrane.


FABP Fatty acids Lipids Micells Molecular dynamics 

Supplementary material

11010_2008_10_MOESM1_ESM.pdf (13 kb)
Supplementary material 1 (PDF 13 kb)
11010_2008_10_MOESM2_ESM.pdf (8 kb)
Supplementary material 2 (PDF 8 kb)


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Copyright information

© Springer Science+Business Media, LLC. 2008

Authors and Affiliations

  • Lihie Ben-Avraham Levin
    • 1
  • Esther Nachliel
    • 1
  • Menachem Gutman
    • 1
  • Yossi Tsfadia
    • 1
  1. 1.Department of BiochemistryTel Aviv UniversityTel AvivIsrael

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