Fig. 2

Workflow of the computational protocol. The protocol is organized in two parts, the first part identifies residues to mutate and the 2nd part evaluates mutant-analogue interactions. The specific inputs are depicted in circles, steps of the workflow are shown in rectangles and outputs are depicted in rectangles with dashed lines. In case all analogue conformations are scored as having favorable interactions with the wild type, the analogue is considered to act as substrate for the wild-type protein and thus not further considered