Figure 5.

Average active site volumes during simulations of wild-type AMDase and its variants in complex with compounds 1b to 1e, calculated using POcket Volume MEasurer (POVME) 3.0.⁶² Data is presented as average values and standard deviations over structures obtained at the Michaelis complexes of 30 independent EVB trajaectories, and analysis was performed on 600 snapshots per system (extracting data every 10 ps of the 200 ps mapping window corresponding to the Michaelis complex of each individual EVB trajectory). The corresponding raw data is presented in Table S2.