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Simulated NRVS data obtained via combined quantum chemical and molecular mechanics (QM/MM) calculations based on crystal structures of the active site/inhibitor complexes: (a) LytB with substrate 3 (3KE8.pdb),[9] (b) LytB in complex with inhibitor 4 (3ZGL.pdb),[20] and (c) LytB in complex with inhibitor 5 (4H4E.pdb).[10]
