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(a): Simplified view of the structural features of 6 and the respective key ligand–protein interactions responsible for both potency and selectivity. (b,c): Optimized analog (6) of the (S)-proline series binds to the U-shaped S1-S1′-S2′ active site cleft of the latent FD conformation. The in silico model shown here was generated in the laboratory of K. A. Agrios (Villanova University, Villanova, PA, USA) using Glide [43].
