Fig. 6. Proposed reaction mechanism of AetD-catalysed reaction.
The top left panel is a magnified view of the active site of the substrate-bound Fe2(II/II)-AetD structure. The substrate β-carbon (coloured pink) is positioned for hydrogen abstraction by the peroxo-diiron intermediate. White sticks represent hydrogens on the β-carbon. Refer to Extended Data Fig. 10 for DFT calculations showing enthalpies and free energies associated with each individual step of a model pathway employing peracetic acid as an oxidant.