FIGURE 3.

Box plots of substrate docking and selection of top 10 poses by either closest distance or lowest S score in the PA3944 WT and R106A enzymes. Three substrates (aspartame, NANMO, and polymyxin B) were docked into the WT crystal structure (PDB ID: 6EDV) and R106A mutant generated in MOE based on the WT structure. The top 10 poses by closest distance between the acceptor amine and the donor carbonyl carbon and by lowest S score were selected for further analysis. The data for polymyxin B were sorted based on the distance between the 3‐Dab amine and carbonyl carbon of the acetyl donor. The distances between the acceptor amines and donor carbonyl carbon and their corresponding S scores were plotted as a function of the presence or absence of AcCoA/CoA and non‐acetylated/acetylated S148 (AcS148) during docking experiments. The box plots are colored by ligand with solid fill for the WT enzyme and no fill for the R106A enzyme distances. S scores are shown with a diagonal pattern in the box. Data for aspartame are in pink, NANMO are in teal, and polymyxin B are in purple. Distance and S score data were automatically binned in Origin. Data points located on a horizontal line belong to the same bin. Boxes show the span of quartile 1 (lower bound of box) to quartile 3 (upper bound of box). Medians are shown as a solid line across a box and whiskers are drawn from the top of the box to the highest point and the bottom of the box to the lowest point.