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Free energy profiles determined for the binding of (−)-cocaine with wild-type CocE (black curve), T172R/G173Q mutant (blue curve), and L119A/L169K/G173Q mutant (red curve). The reaction coordinate was defined as the distance between the mass center of the non-hydrogen atoms of (−)-cocaine and the mass center of the non-hydrogen atoms on the side chains of residues H87, V121, and L146 of the enzyme.
