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Structural superimposition of the top ranked cluster representative of PLpro-hit complexes (shown in cyan) obtained from MD simulation as compared to the PLpro alone (orange) without any ligand. (A) Secondary structure changes of PLpro protein upon binding to hit 1. (B) Secondary structure changes of PLpro protein upon binding to hit 2. (C) Secondary structure changes of PLpro protein upon binding to hit 3. (D) Secondary structure changes of PLpro protein upon binding to hit 4.
