Figure 5.

Heat map with angles C–H–O and distances O–H for ultrashort MDs. The heat maps show the C–H–O angles (θ₂) and O–H distances (d) along 50 independently initiated 100 ps trajectories for each enzyme–substrate complex. Distances and angles were sampled with 20 fs intervals. Colors from blue to yellow show low to high numbers of frames for each substrate orientation. Conformations in the red boxes are considered NAC orientations (d ≤ 2.7 Å; θ₂ > 140°). Please note though that for a conformation to be in NAC, also the geometric criteria for the θ₁ angle need to be fulfilled. Therefore, not all conformations inside the red boxes are indeed in a NAC. The red diamonds show the coordinates of the initial docked pose. (A1–E1) plotted angles and distances relative to the pro-R hydrogen (whose abstraction would produce the undesired 6-epi-pravastatin); (A2–E2) the corresponding distances and angles for the pro-S hydrogen, whose abstraction would produce the desired pravastatin epimer; (A) wild-type CYP105AS1; (B) P450pra; (C) P450pra100; (D) P450pra + T95F; (E) P450pra + V180M.