Results of the estimated impact of the mutations at the PLpro binding site on the inhibitor binding.

For each PLpro-inhibitor complex, the first column shows mutation energy, which is the difference of the binding energies between the respective mutant and the wild type (WT) protein, estimated using Calculate Binding Energies protocol in Discovery Studio. The next two columns include negatives of the CDOCKER interaction energies from molecular docking conducted to the PLpro mutants prepared with two methods in Discovery Studio. The first one utilized the Build Mutant protocol. The second one consisted of the mutation of specific residues with a subsequent side chain conformation refinement.