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. Author manuscript; available in PMC: 2011 Jan 1.
Published in final edited form as: J Phys Chem Lett. 2010;1(19):2936–2939. doi: 10.1021/jz101159x

Table 1.

Geometric, Electronic, and Mössbauer Properties of MauG Fe(IV) Models (S=1)

MauG modelsa RFeO (Å) RFeN-His (Å) RFeO-Tyr (Å) RFeN-Por (Å) ∠O-Fe-NHis (degrees) ραβFe (e) ραβO (e) ΔEq (mm/s) δFe (mm/s)
heme 1 Exptlb 1.70 0.06
1a: FeIV(Por)2−(His)0(O)2− Calcd 1.653 2.333 / 2.042 176.6 1.18 0.89 1.45 0.15
1b: FeIV(Por)2−(His)0(OH)1− Calcd 1.797 2.202 / 2.032 175.3 1.99 0.09 2.95 0.10
1c: FeIV(Por)2−(His)0(O…HB1)2− Calcd 1.658 2.328 / 2.042 176.0 1.25 0.83 1.59 0.14
1d: FeIV(Por)2−(His)0(O…HB1')2− Calcd 1.658 2.330 / 2.043 176.2 1.27 0.80 1.67 0.13
1e: FeIV(Por)2−(His)0(O…HB2)2− Calcd 1.660 2.290 / 2.044 177.2 1.28 0.79 1.55 0.13
heme 2 Exptlb 2.54 0.17
2a: FeIV(Por)2−(His)0(O)2− Calcd 1.661 2.125 / 2.031 177.8 1.13 0.94 0.84 0.13
2b: FeIV(Por)2−(His)0(OH)1− Calcd 1.796 2.042 / 2.021 177.6 1.85 0.16 2.58 0.03
2c: FeIV(Por)2−(Tyr)1−(O)2− Calcd 1.677 / 2.027 2.037 175.5 1.18 0.88 0.51 0.17
2d: FeIV(Por)2−(Tyr)1−(OH)1− Calcd 1.815 / 1.882 2.033 176.3 1.65 0.15 1.79 0.11
2e: FeIV(Por)2−(His)0(Tyr)1− Calcd / 2.041 1.839 2.010 177.3 1.25 0.30 2.48 0.24
2f: FeIV(Por')2−(His')0(Tyr')1− Calcd / 2.016 1.839 2.005 174.9 1.18 0.37 2.75 0.24
a

Por, HB1, and HB2 stand for the porphyrin structure, Gln103, and Gln103/Pro107 residues.

See Text for HB1', Por', His', and Tyr'.