Homology modeling of ExpI and ExpR for Pectobacterium has been reported by Joshi et al. (2016b, 2020). We used the same ExpI homology model to examine molecular docking. The two binding sites were merged into a single site for the purpose of docking, so that the ligands were allowed maximal flexibility and were not constrained to the specific site. Docking of compounds was performed using a Glide XP procedure to the merged binding site of ExpI (Friesner et al., 2006). The ligand structures were drawn, converted into 3D coordinates and processed by Ligprep, to assign corrected protonation states at physiological pH.

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