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. Author manuscript; available in PMC: 2014 Sep 12.
Published in final edited form as: J Phys Chem B. 2013 Aug 29;117(36):10.1021/jp404743d. doi: 10.1021/jp404743d

Figure 6.

Figure 6

A) The geometric relationship between the C1-2H bond of substrate taurine and the {FeNO}7 paramagnetic center at the active site of TauD as derived from the magnetic couplings presented in Table 1. Angles of 135° for the relationship of the N-2H vector to the Fe-N(O) bond and 173° for C1 - 2H - N are in close agreement with optimal angles proposed for hydrogen abstraction of ~120° and ~180° respectively. For B, the Fe-N bond is considered a suitable mimic of the Fe(IV)=O bond in the functioning enzyme and the Fe-N bond distance of 1.76 Å is replaced with a Fe=O bond distance of 1.64 Å. The H-O-Fe and C-H-O angles are shifted to 138° and 170° respectively, as a result of the shorter Fe-O bond length. An O-H distance of 2.5 Å would be consistent with an early stage resting state of species F in Scheme 1 preceding the approach by the substrate.