Fig. 5: L-tyrosine Cα–Cβ bond break in TcThiH.

Reaction energy profile for the Cα–Cβ scission of L-Tyr-NH• leading to the formation of p-cresyl• and DHG. Single point energies for the reactant, transition state and product are given in kcal.mol⁻¹; the value of the TS single imaginary frequency is indicated in red; for the reactant, transition state and product, only a minimal model of the active site extracted from the corresponding QM/MM geometry is represented as sticks with C, N, O and H atoms in gray, blue, red and light gray respectively; only polar hydrogens are shown for clarity; the spin density is shown for both the reactant and product.