Figure 6.
Enlarged view of the S2 pocket in DPP1. The SMe group in 4 displaces the green water, which remains present with the hydrogen analogue 3. A 54 Å3 box was placed over the S2 pocket for the GCAP simulations.
Enlarged view of the S2 pocket in DPP1. The SMe group in 4 displaces the green water, which remains present with the hydrogen analogue 3. A 54 Å3 box was placed over the S2 pocket for the GCAP simulations.