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. Author manuscript; available in PMC: 2014 Sep 3.
Published in final edited form as: Biochemistry. 2013 Aug 23;52(35):6040–6051. doi: 10.1021/bi400825c

Figure 6.

Figure 6

Calculated reaction coordinate diagrams and active site models of QM/MM-optimized reaction intermediates for the oxidation of Cys (A→D) and Sec (A′→D′) by Fe(II)CDO. All energies are given relative to those of high-spin Cys- or Sec-Fe(II)CDO plus free 3O2. In both the energy diagram and the active site overlays, the S=0, 1, and 2 species are shown in blue, red, and green, respectively, except 5A and 5A′, whose models are shown in dark blue and dark green, respectively. For clarity, only the first coordination sphere has been shown, and all hydrogen atoms have been omitted.