Lipid Exchange Mechanism of the Cholesteryl Ester Transfer Protein Clarified by Atomistic and Coarse-grained Simulations
Figure 1
Structure of CETP and starting configurations for simulations.
A) X-ray structure of CETP from the side (left) and bottom (right). Two DOPCs (grey and blue spheres) plug the tunnel openings that lead to the hydrophobic tunnel where two CETP-bound CEs (orange spheres) are located. Helix X is labelled and marked with a red sphere. B) The starting configuration for droplet simulations. C) The starting configuration for lipid trilayer simulation. POPCs and DOPCs are coloured as grey, CEs are orange, head group nitrogens are blue, and Trp residues green. Water molecules were removed from the snapshots for clarity.