Figure 5. Models of cyclohexyl ketone inhibitors were docked with dynamic minimization.

(A) (1 S, 3 R, 4 R )-1 in orange, (B) (1 R, 3 R, 4 R )-2 in blue, (C) (1 S, 3 S, 4 S )-2 in green, and (D) superposition of all atoms of 1 and rac -2. Models were based on PDB 2Q5A [32], and minimized using Sybyl 8.1.1 [42]. Images were prepared using MacPyMol [44].