Figure 1
From: Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation
(A) PDE2 inhibitors 1 to 4. (B) Crystal structure binding mode for molecule 3 (PDB 4D09) and (C) crystal structure of 4 (PDB 4D08). The superposition of the 4 chains in the crystallographic asymmetric unit is shown for each ligand. The waters that are displaced and the Leu770 that moves outwards are highlighted in yellow circles, the highlighted water position in panel B corresponds to the top-pocket.
