Fig. 3. Computational analysis for improving activity.

a The positions at the EUGO active site selected for mutagenesis (blue spheres) and the changes observed in every position according to a multiple sequence alignment (top). The FAD cofactor and the 4-n-propylguaiacol (4PG) ligand are represented as gray and light blue balls, respectively. Residues selected by the Monte Carlo algorithm for every position in the Rosetta Coupled Moves experiment are indicated (bottom). b Ligand Scores from Rosetta Coupled Moves (top) and binding energies from Autodock VINA (bottom) for all the selected variants presented in boxplots showing the median of the data as a central line, the box represents the interquartile section, which covers from 25 to 75% of the distribution, and the tips represent minimum and maximum outliers.