Distribution (percentage) of binding modes of different compounds to different binding sites observed in the extended ensemble of Pgp.
| Compounds | M1 | M2 | M3 | H1 | H2 | R1 | R2 | E1 | E2 | E3 | S1 | S2 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Substrates | Colchicine | 42.4 | 22.0 | 1.8 | 0.9 | 0.7 | 2.0 | 3.1 | 0.0 | 15.7 | 0.9 | 8.3 | 2.2 |
| Doxorubicin | 22.3 | 40.0 | 5.1 | 5.3 | 0.9 | 8.3 | 3.6 | 0.0 | 9.8 | 1.8 | 1.8 | 1.1 | |
| Hoechst | 58.5 | 27.1 | 1.1 | 2.2 | 0.0 | 3.8 | 0.9 | 2.4 | 4.0 | 0.0 | 0.0 | 0.0 | |
| Prazosin | 46.0 | 28.5 | 0.4 | 7.4 | 0.2 | 5.3 | 0.5 | 0.5 | 7.6 | 2.5 | 0.9 | 0.2 | |
| Progesterone | 71.3 | 24.0 | 0.0 | 0.2 | 0.2 | 0.2 | 0.0 | 0.2 | 3.4 | 0.0 | 0.5 | 0.0 | |
| Rhodamine | 60.0 | 15.4 | 2.7 | 2.4 | 1.3 | 1.3 | 0.9 | 0.7 | 11.4 | 0.7 | 1.6 | 1.6 | |
| Verapamil | 75.3 | 16.4 | 0.0 | 1.1 | 0.0 | 1.6 | 0.5 | 0.9 | 2.0 | 0.2 | 1.8 | 0.2 | |
| Vinblastine | 10.2 | 51.1 | 8.5 | 1.3 | 1.8 | 5.3 | 14.7 | 0.0 | 4.4 | 0.9 | 1.3 | 0.5 | |
| Modulators | QZ59 | 16.1 | 54.3 | 7.4 | 2.5 | 0.0 | 4.5 | 4.7 | 0.0 | 1.8 | 2.2 | 4.5 | 2.0 |
| Laniquidar | 68.2 | 19.6 | 0.7 | 0.7 | 0.0 | 0.2 | 2.0 | 1.3 | 3.8 | 0.0 | 3.1 | 0.4 | |
| Tariquidar | 56.2 | 27.2 | 0.5 | 1.3 | 2.9 | 4.0 | 1.8 | 1.8 | 3.6 | 0.0 | 0.5 | 0.2 | |
| Zosuquidar | 70.0 | 17.9 | 2.2 | 1.3 | 1.1 | 0.0 | 1.4 | 0.5 | 3.8 | 0.0 | 0.5 | 1.3 | |
| Non-substrates | Diphenhydramine | 80.2 | 15.4 | 0.0 | 0.4 | 0.0 | 0.7 | 0.0 | 3.3 | 0.0 | 0.0 | 0.0 | 0.0 |
| Trimethoprim | 28.5 | 31.0 | 1.1 | 10.2 | 0.0 | 9.1 | 0.0 | 1.1 | 14.6 | 1.4 | 3.0 | 0.0 |