Lipid Exchange Mechanism of the Cholesteryl Ester Transfer Protein Clarified by Atomistic and Coarse-grained Simulations
Figure 4
Interaction of CETP with core lipids.
A) Snapshots from the coarse-grained simulations CG3 (left) and CG3-90POPC (right). The upper snapshots show side views and the lower ones top views of CETP bound to a lipid droplet. In the latter, the hydrophobic patch under CETP is clearly visible. The structure of CETP has been rendered using secondary structure information in upper snapshots (β-sheets are yellow, α-helixes violet and random coils gray) or as dark transparent phantom in lower snapshots. The green spheres are Trp residues. POPCs are transparent in the upper snapshots, while those in the bottom snapshots are visible as grey (the choline head groups are visible as blue). CEs are rendered with orange spheres. Water molecules were omitted for clarity. B) Number of contacts between core CEs and CETP with different surface-core lipid ratios as a function of time.