Table 2.
Number of unique ligands in each combination of conformation and ligand type.
| Spatial label | Dihedral label | Type 1 | Type 1.5_front | Type 1.5_back | Type 2 | Type 3 | Allosteric | Total |
|---|---|---|---|---|---|---|---|---|
| DFGin | BLAminus | 1441 | 39 | 106 | - | 9 | 146 | 1686 |
| BLBplus | 294 | 6 | 57 | - | 41 | 10 | 399 | |
| ABAminus | 313 | 6 | 11 | - | - | 12 | 336 | |
| BLBminus | 142 | 6 | 10 | - | 1 | 6 | 158 | |
| BLAplus | 53 | - | 52 | - | - | 1 | 105 | |
| BLBtrans | 135 | 4 | - | - | - | 5 | 142 | |
| None | 198 | 7 | 22 | - | - | 14 | 235 | |
| DFGout | BBAminus | 18 | 1 | 6 | 177 | 36 | 17 | 250 |
| None | 44 | 3 | 4 | 65 | 18 | 10 | 144 | |
| DFGinter | BABtrans | 7 | - | - | - | - | 7 | |
| None | 57 | 4 | 3 | - | 3 | 3 | 68 | |
| None | None | 127 | 5 | 2 | - | 2 | 15 | 149 |
| Total | 2532 | 80 | 246 | 221 | 109 | 220 | 3295 |
Columns and rows do not add up to the numbers in the ‘Total’ column and ‘Total’ row because some inhibitors bind to more than one conformation and in a small number of cases, the same inhibitor may be found as more than one type because of a single contact.