Figure 1

Model of CYP 2C9 (ribbon with heme in brown stick representation) in a POPC bilayer. Regions important for interactions with the membrane are colored: yellow: BC loop; dark red: F and G helices, green: FG loop containing F’ and G’ helices, pink: C helix, blue: I helix, magenta: β1 sheet, orange: linker, cyan: TM-helix. Gray spheres represent the phosphorous atoms of the POPC head groups. The angles and vectors (v1 along the I-helix, v2 shown by red arrow from the C to the F helix, v3 along the TM-helix) that characterize the orientation of the protein in the membrane are shown on the right and their definitions are given in the Methods. The snapshot is obtained from the final frame of the simulation with LIPID14 + ff14SB (see below). The image was generated using VMD 1.9 (www.ks.uiuc.edu/Research/vmd/)²⁰.