Hello! I'm trying to re-dock the ligand "CPS" on the PDB 4ple entry. When I dock my ligand of interest (which isn't in the file), I get a positive -CDOCKER_ENERGY value, which means decent binding affinity with the protein. However, when I re-dock the initial ligand in the same binding pocket, even after having expanded the binding pocket as much as possible, the -CDOCKER_ENERGY obtained with "CPS" is a highly negative value. Does anyone have any idea of what the problem could be?
Thanks in avance

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