Table 2.
Energetic parameters, Mulliken charges, and spin populations of the ternary complexes of xcTDO and hIDO in the singlet (S), triplet (T), and quintuplet (Q) spin states
| xcTDO
|
hIDO
|
|||||
|---|---|---|---|---|---|---|
| S | T | Q | S | T | Q | |
| ΔEspin | 0 | 1.2 | 17.8 | 0 | 0.6 | 11.2 |
| Mulliken charge | ||||||
| Fe | +0.774 | +0.81 | +1.009 | +0.820 | +0.812 | +0.941 |
| O2 | −0.326 | −0.371 | −0.407 | −0.335 | −0.377 | −0.368 |
| L-Trp | −0.218 | −0.282 | −0.277 | −0.069 | −0.099 | −0.152 |
| Heme + Hprox | +0.284 | +0.414 | +0.466 | +0.407 | +0.470 | +0.498 |
| H55 | +0.252 | +0.238 | +0.219 | – | – | – |
| Spin population | ||||||
| Fe | −0.036 | +1.102 | +2.567 | +0.941 | +1.070 | +2.548 |
| O2 | +0.026 | +0.827 | +1.333 | −0.875 | +1.052 | +1.513 |
| L-Trp | +0.012 | +0.114 | +0.143 | −0.029 | +0.005 | +0.006 |
| Heme + Hprox | −0.032 | +1.066 | +2.520 | +0.907 | +0.947 | +2.480 |
ΔEspin (kcal/mol) is the difference in energy with respect to the S spin state
Hprox corresponds to the proximal His ligand