Fig. 2.

Comparison of the simulated pose of the ligand 2 (thick sticks and balls) as obtained by mutation in trypsin (a), thrombin (b), and uPA (c) starting from ligand 1 (thin magenta sticks) with the crystallographic pose of ligand 2 (balls and sticks). A structural water present in the complex with ligand 1 and displaced by ligand 2 is also shown (at upper left of the ligands). The atom color code is: gray, carbon; white, hydrogen; blue, nitrogen; red, oxygen; green, chlorine.