A Multiscale Approach to Modelling Drug Metabolism by Membrane-Bound Cytochrome P450 Enzymes
Distance between gating residues (d) [in Å] for simulations of membrane-bound 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. Similar patterns of opening/closing of gates are observed between the apo model (left) and the R-warfarin bound model (right).