Table 3. Results from the energy optimization of T- and R-state models of the FBPase averaged over four subunits (kcal mol−1).
| Total final energy (all subunits) | ||||||||
| FBPase (tetramer)a | ATCase (dodecamer)b | |||||||
| No ligand | Ligand (AMP) | No ligand | Ligand (PALA) | |||||
| T state | -45523 | -46870 | -111070 | -114270 | ||||
| R state | -45549 | -46809 | -111340 | -114850 | ||||
| Difference | 26 | -61 | 270 | 580 | ||||
| The energy of the β-sheet of relevant domainsc | ||||||||
| No ligand | Ligand (AMP) | No ligand | Ligand (PALA) | |||||
| Intra | Inter | Intra | Inter | Intra | Inter | Intra | Inter | |
| T state | -499.15 | -1251.68 | -494.36 | -1364.52 | -406.95 | -1122.4 | -404.85 | -1475.49 |
| (SD)e | (3.04) | (3.61) | (3.82) | (18.5) | (1.24) | (10.03) | (0.72) | (7.16) |
| R state | -478.75 | -1279.15 | -466.97 | -1425.31 | -413.35 | -1146.12 | -409.00 | -1496.53 |
| (SD)e | (0.01) | (0.01) | (0.01) | (0.06) | (3.46) | (2.96) | (4.11) | (0.74) |
| Difference | -20.4 | 27.79 | -29.25 | 60.79 | 6.4 | 23.72 | 4.15 | 21.04 |
| Diff of relevant statesd | -15.61 | -85.37 | 2.05 | 374.13 | ||||
| Diff of total (Intra+Inter) | -100.98 | 376.18 | ||||||
a
In the FBPase calculations, the AMP was present as a ligand that stabilizes the T state
b
In the ATCase calculations, PALA was present as a ligand that stabilizes the R state
c
In FBPase, the β-sheet of the AMP-binding domain was selected for computation; in ATCase, the ASP domain was selected
d
For FBPase (T + AMP) − R, for ATCase T − (R + PALA)
e
Standard deviation calculated over the subunits participating in an assembly: 4 in FBPase and 6 in ATCase