Table 5 Results of the quantum-refinement calculations, shown as the RSZD scores for the MPT molecule, Phe136, as well as the Mo and sulfate ions.
From: QM/MM study of the reaction mechanism of sulfite oxidase
RSZD | Phe136 in MM | Phe136 in QM | |||
|---|---|---|---|---|---|
MPD | MPH | MPO | MPD | MPH | |
MPT | 1.1 | 1.1 | 2.5 | 0.9 | 1.0 |
Mo | 4.2 | 4.0 | 4.1 | 4.5 | 4.1 |
\({{\rm{SO}}}_{4}^{2-}\) | 2.9 | 3.1 | 3.5 | 3.7 | 3.5 |
Phe136 | 0.5 | 0.6 | 0.5 | 1.4 | 0.8 |
Sum | 8.7 | 8.8 | 10.6 | 10.5 | 9.4 |
