Extended Data Fig. 10: Density functional theory (DFT) calculations showing enthalpies and free energies associated with the individual steps in the proposed mechanism. | Nature Chemistry

Extended Data Fig. 10: Density functional theory (DFT) calculations showing enthalpies and free energies associated with the individual steps in the proposed mechanism.

From: A single diiron enzyme catalyses the oxidative rearrangement of tryptophan to indole nitrile

Extended Data Fig. 10: Density functional theory (DFT) calculations showing enthalpies and free energies associated with the individual steps in the proposed mechanism.

The calculations are based on an approximation of the enzyme catalysed reaction as protein environment and diiron cofactor are not taken into account. Peracetic acid is employed as a substitute to simulate μ-peroxodiiron(III) mediated N-H oxidation.

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