Figure 2

Comparison of the final orientations of CYP2C9 in the POPC bilayer in simulations of the apoprotein with GAFF-LIPID + ff99SB after 76 ns (left) and LIPID14 + ff14SB after 216.9 ns (right). The globular domain is less immersed in the membrane in the simulations with LIPID14 + ff14SB than with GAFF-LIPID + ff99SB. The interactions and dynamics of regions lining the substrate access routes to the active site from the membrane, especially the FG loop, differ, see Table 1 and Fig. 3. Color scheme: The protein is shown in cartoon representation as follows: yellow: BC loop; dark red: F and G helices, green: FG loop containing F’ and G’ helices, blue: I helix, magenta: β1 sheet, orange: linker. The heme is shown in stick representation colored by atom type with cyan carbon atoms. Red spheres represent the phosphorous atoms of the head groups of the POPC lipids shown in grey line representation. The image was generated using VMD 1.9 (www.ks.uiuc.edu/Research/vmd/)²⁰.