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. 2024 Jul 20;14(15):11584–11590. doi: 10.1021/acscatal.4c02365

Figure 4.

Figure 4

Computational analysis of VioC MeHis316. (A) Energy profile for hydrogen abstraction and rebound steps in the l-Arg hydroxylation reaction by VioC (black) and VioC MeHis316 (purple). UB3LYP/BS2 energies with zero-point energies included in kcal mol–1. (B) The QM cluster model B of the ferryl intermediate of wildtype VioC, generated to probe the energy landscapes for l-Arg hydroxylation. (C) The optimized geometries of model B in VioC (left) and VioC MeHis316 (right) in the 5Re (reactant) state.