Jump into a New Fold—A Homology Based Model for the ABCG2/BCRP Multidrug Transporter
The last frame of a 50 ns long MD simulation with ABCG2 embedded in a POPC bilayer shows that the CRAC motif, containing Y413, is located in the charged area of POPC head groups (orange), as a rational location for cholesterol biding. Also, the leucine based cholesterol binding motif (magenta) is situated in this layer. Right panel: zoomed area reveals a close contact between the CRAC and the leucine based motives (e.g. Y413 and V556 are closer than 5 Å) and may provide a cholesterol binding site (black circle). Gray: POPC hydrophobic tails; orange: charged head groups of lipids.