Table 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 |
Por, HB1, and HB2 stand for the porphyrin structure, Gln103, and Gln103/Pro107 residues.
See Text for HB1', Por', His', and Tyr'.