Table 2. Occupancies of the key hydrogen bonds in the five μ-OR systems. All data were produced with the program Gromacs.
| HB No | BU72 system (%) |
TRV130 system (%) |
NTX system (%) |
β-FNA system (%) |
Apo system (%) |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| D2.50-water | D3.32-ligand | D3.32-water | D2.50-water | D3.32-ligand | D3.32-water | D2.50-Water | D3.32-ligand | D3.32-water | D2.50-water | D3.32-ligand | D3.32-water | D2.50-water | D3.32-Water | |
| 0 | 0.1 | 12.4 | --a | -- | 1.3 | -- | -- | 7.3 | -- | -- | 97.8 | -- | -- | -- |
| 1 | 11.4 | 86.4 | 0.6 | 0.4 | 92.5 | -- | 3.0 | 42.6 | 0.2 | 3.8 | 2.2 | -- | 0.7 | -- |
| 2 | 42.8 | 1.2 | 10.9 | 2.4 | 6.2 | 1.3 | 15.2 | 38.3 | 6.0 | 46.7 | -- | 0.2 | 6.7 | -- |
| 3 | 43.2 | -- | 50.3 | 27.4 | -- | 41.8 | 32.9 | 11.8 | 37.6 | 48.0 | -- | 0.8 | 21.8 | -- |
| 4 | 2.4 | -- | 32.8 | 57.9 | -- | 26.0 | 39.8 | -- | 41.8 | 1.4 | -- | 2.2 | 55.4 | 1.1 |
| 5 | -- | -- | 5.2 | 11.6 | -- | 18.5 | 8.7 | -- | 10.9 | -- | -- | 13.0 | 14.8 | 8.5 |
| 6 | -- | -- | 0.3 | 0.2 | -- | 9.8 | 0.3 | -- | 1.9 | -- | -- | 34.7 | 0.6 | 26.4 |
| 7 | -- | -- | -- | -- | -- | 1.5 | -- | -- | 1.5 | -- | -- | 37.4 | -- | 36.8 |
| 8-9 | -- | -- | -- | 0.3 | 11.6 | -- | 27.2 | |||||||
aThe symbol “--” represents no related hydrogen bond interaction.