Figure 6.

Cambinol binding to the SIRT1 (panel (A)) and to SIRT2 (panel (B)) using different docking protocols. SIRT1 is in green cartoons, while SIRT2 is in rosy cartoons; the cambinol is in different color sticks. More specifically, in (panel (A)), cambinol is represented in blue and magenta for the poses detected by focused docking, including NAD⁺ but not water molecules; in cyan for the poses detected by focused docking without NAD⁺ and water; and in yellow and orange for the poses detected by focused docking, including NAD⁺ and water molecules. In (panel (B)), instead, cambinol is highlighted in red for the best pose from focused docking including NAD⁺ but not water molecules, in cyan for the pose from focused docking without NAD⁺ and water, and in yellow and blue for the poses from the focused docking including water molecules and flexible and rigid NAD⁺, respectively.