Fig 7. Matching results and active site residue sidechain repacking results in scaffold 1mpx.

(A) Superposition of native and matched active sites for hydrolysis of cephalexin on scaffold 1mpx. (B) Conformations of repacked residues based on matched cephalexin on scaffold 1mpx. The transition states are shown in ball and stick model and colored in pink. The active site residues are shown in stick model. Atoms O, N, and C in crystal structures are colored in red, teal, and gray, respectively. Matched residues are colored in red. The hydrogen bonds in crystal structures are shown in dotted green lines, and the predicted hydrogen bonds are shown in dotted pink lines. The distances between hydrogen bonding donors and acceptors are shown in Å and labeled besides the dotted lines.