A Multiscale Approach to Modelling Drug Metabolism by Membrane-Bound Cytochrome P450 Enzymes
Distance between gating residues (d) [in Å] for simulations of soluble CYP3A4 in the absence (A) and presence (B) of R-warfarin. The channels and gating residues are as described in Table 1. Distances were calculated at 0.02 ns intervals over the final 20 ns of each simulation. The gating residues are generally more open in the apo simulations, compared to those where R-warfarin is bound. This is in contrast to the membrane-bound simulations (see 4), where the gating residues display similar behaviour for the apo and R-warfarin bound models.