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Docking models for SHA (a) and melatonin (b) bound to MPO. The positions of the three oxygen atoms of SHA are close to the positions occupied by the three water molecules W1–W3 in the native enzyme (see Figure 3a). Both models were calculated using LigandScout 1.03 (Wolber and Langer, 2005) from Inte:Ligand GmbH (www.inteligand.com). SHA, salicylhydroxamic acid.
