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N-[3-(2-Oxo-pyrrolidinyl)phenyl]-benzenesulfonamide ligand RMSD relative to the cocrystal pose over the duration of the MD simulation. Each panel illustrates how the ligand pose RMSD (Å) converged during the MD simulation from the original docking pose (obtained using a published cocrystal structure of a different chemotype) toward the experimentally determined cocrystal structure.
