Fig 3.

Side chain repacking results for scaffolds: (A) 1c2t; (B) 1jcl. The transition states are shown in ball and stick model, and the active site residues in stick model. Atoms O, N, and C in crystal structures are colored in red, teal, and gray, respectively. The matched TS and repacked residues are colored in orange. The hydrogen bonds in crystal structures are shown in dotted green lines, and the predicted hydrogen bonds are shown in dotted orange lines. The distances between hydrogen bonding donors and acceptors are shown in Å and labeled besides the dotted lines.