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Three candidate PhdB decarboxylation mechanisms considered in this study (highlighted with green, red, and blue arrows; see text). Residues indicated include Cys482, the highly conserved site of the thiyl radical, and putative proton donors His327 and Tyr691. Energies shown are predicted free energies [SMD(chloroform)‐ωB97X‐D/6‐311+G(d,p)]. Energies predicted for the gas phase [ωB97X‐D/6‐311+G(d,p)] are ≈7 kcal mol−1 (green “barrier” box) and ≈22 kcal mol−1 (red and blue boxes).
