Table 4 The α (C10–N8–C7–C6) and β (C10–N8–C7–O3′) dihedral angles of MPT in the various structures.
From: QM/MM study of the reaction mechanism of sulfite oxidase
State | α | β | ||||||
|---|---|---|---|---|---|---|---|---|
MPD | MPH | MPO | Crysta | MPD | MPH | MPO | Crysta | |
R | −29.1 | −17.8 | −11.3 | 90.0 | 102.0 | 106.9 | ||
TS1 | −32.6 | −22.3 | −13.1 | 86.7 | 97.4 | 105.5 | ||
IM | −33.5 | −24.6 | −14.0 | 85.9 | 95.2 | 104.8 | ||
TS2 | −33.4 | −22.0 | 86.0 | 98.0 | ||||
P | −33.0 | −21.9 | −13.7 | −14.4, −19.5 | 86.5 | 98.0 | 104.9 | 95.7, 94.8 |
Av | −32.3 | −21.7 | −13.0 | −18.5 | 87.0 | 98.1 | 105.5 | 95.2 |
Optb | −23.1 | −43.4 | 46.0 | 102.3 | 79.9 | 169.0 | ||
Optc | −47.6 | −45.1 | 47.1 | 75.8 | 78.5 | 168.5 | ||
