Fig. 4: Mechanistic paths found by EzMechanism for β-lactamase A.
From: EzMechanism: an automated tool to propose catalytic mechanisms of enzyme reactions
Green arrows indicate the mechanism described in the database. The graph of configurations drawn with the 2D curly arrow schemes corresponds to the graph shown on the top right. The two graphs in the bottom right represent other possible paths for the same prediction output that can be generated by considering different cut-offs for the number of steps in the path and the maximum distance of the atoms involved in the formation of new bonds.
