The SurA apo-structure was first subjected to a 1 µs molecular dynamics simulation with Desmond and frames from the last 200 ns were analyzed with SiteMap to identify probable and druggable small molecule binding sites (calculating up to 5 top-ranked sites per run; data not shown). The selected site was located in the crevice between N-and C-terminal core and P1 domains of SurA (for further discussion of the SurA domain architecture and pockets, see Calabrese et al. ).