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A Multiscale Approach to Modelling Drug Metabolism by Membrane-Bound Cytochrome P450 Enzymes

Figure 2

Membrane deformation about CYP3A4.

The positions of the phosphate particles of all lipids relative to the position of the protein (shown as a grey backbone trace) averaged over a 1 μs coarse-grained molecular dynamics simulation are displayed as a surface. The surface is coloured according to the position along the normal to the bilayer plane (Z-position) with red corresponding to large distances from the bilayer centre and blue corresponding to the smallest distances from the bilayer centre. Thus, red areas correspond to regions of the bilayer that thicken to accommodate the presence of the protein, whilst blue regions correspond to regions of bilayer thinning. A: Side view of the protein within the bilayer. B: Views from above and below the upper leaflet, highlighting the asymmetric deformation of the bilayer. The membrane is observed to deform asymmetrically, with the membrane thinning (blue) in the region of the A-anchor and thickening (red) in the region of the F′- and G′-helices. The lower leaflet is not shown and the protein is transparent for clarity.

Figure 2