Fig. 5.

The H bonding interactions between the KAc binding site residues of BRDT-BD2 and the small-molecule inhibitors (A) CDD-1102 (yellow) and (B) CDD-1302 (cyan). To better show these, the cocrystal structures of CDD-1102 and CDD-1302 were subjected to a restrained geometry optimization after addition of hydrogens, estimation of protonation states, and optimization of hydrogen bond networks via the Schrodinger suite of programs. The residues interacting with the ligand are shown in stick representation and labeled. The water molecules are shown as red dots. The black dashed lines represent H bonds. The point of view angle was adjusted to display the H bonding interactions as clearly as possible.