Table 2.
Average crystallographic thermal B-factor (Å2) for side-chains involved in binding of inhibitors
| Complex | Diphenhydramine | Amodiaquine | Metoprine | Tacrine (T105) | Tacrine (I105) | |||||
|---|---|---|---|---|---|---|---|---|---|---|
| Molecule | A | B | A | B | A | B | A | B | A | B |
| Inhibitor | 50.9 | 50.1 | 45.9 | 31.5 | 17.0 | 16.7 | 42.3 | 39.8 | 60.2 | 55.2 |
| F9 | 60.0 | 62.6 | – | – | – | 62.6 | 57.8 | 57.3 | – | – |
| Y15 | – | 54.8 | 62.9 | 51.1 | 65.0 | 65.3 | 57.1 | 57.2 | 73.2 | 73.7 |
| F19 | 56.5 | 44.3 | 48.6 | 41.6 | 44.0 | 53.2 | 48.6 | 47.8 | 52.1 | 52.7 |
| F22 | 50.8 | 41.8 | 36.5 | 29.9 | 35.3 | 45.8 | 43.5 | 42.1 | 49.7 | 46.6 |
| E28 | 38.8 | 36.2 | 25.8 | 22.5 | 26.8 | 33.7 | 39.6 | 39.0 | 38.9 | 40.8 |
| Q143 | 17.9 | 17.9 | 16.5 | 15.3 | 17.7 | 19.7 | 31.4 | 30.7 | 17.5 | 14.8 |
| Y146 | 17.1 | 15.5 | 18.6 | 13.5 | 10.4 | 8.5 | 42.2 | 40.2 | 7.6 | 8.8 |
| Y147 | 23.5 | 20.8 | 32.5 | 28.3 | 24.6 | 28.3 | 37.9 | 35.5 | 20.6 | 19.8 |
| W179 | 24.3 | 23.3 | 23.7 | 18.1 | 13.9 | 22.2 | 40.3 | 39.6 | 25.3 | 26.5 |
| W183 | 28.8 | 27.4 | 31.6 | 23.4 | 26.9 | 24.9 | 42.9 | 42.1 | 35.2 | 34.0 |
| C196 | 37.6 | 32.9 | 43.0 | 30.9 | 46.9 | 44.3 | 54.8 | 55.0 | 57.4 | 58.6 |
| Y198 | 29.5 | 25.6 | 34.7 | 24.9 | 29.9 | 32.5 | 52.3 | 53.1 | 43.1 | 41.9 |
| F243 | 48.9 | 38.7 | 38.6 | 26.4 | 37.6 | 38.8 | 49.3 | 47.7 | 52.7 | 49.8 |
| E246 | – | 49.2 | 45.2 | 30.1 | 57.2 | – | 55.4 | 55.6 | 60.8 | 60.4 |
| N283 | 26.6 | 26.2 | 21.2 | 21.3 | 24.1 | 26.9 | 38.3 | 34.7 | 26.7 | 24.7 |
–
Disordered side-chain.