Molecular Docking of Iprodione with MmGSTP1-1

Molecular docking of iprodione was performed using AutoDock4.2 (version 4.2.6) and AutoDockTools4 [38 (link)]. Ligand-free MmGSTP1-1 and iprodione were used as the receptor and ligand, respectively. The grid was centred at −31, 0, 23 coordinates (with grid sides having 100, 125, and 100 points, spaced at 0.375 Å). AutoDock4.2 was then used for the docking analysis, carrying 100 independent genetic algorithm cycles with a population of 300 individuals. The docked ligand clusters were then further analyzed using PyMOL [39 ]. The refined crystal structure of MmGSTP1-1 resolved in the present study at 1.28 Å resolution was used.