Table 1.
Interactions between inhibitors selected in DrugBank and HER2 during simulations.
| Drug | Residues |
|---|---|
| Alfuzosin | L726, F731, V734, A751, I752, K753, M774, S783, R784, L785, L796, V797, T798, Q799, L800, M801, Y803, G804, C805, L852, T862, D863, F864. |
| Antrafenine | L726, F731, V734, A751, I752, K753, M774, S783, L785, L796, V797, T798, L800, M801, Y803, G804, C805, D808, H809, L852, V853, T862, D863, F864. |
| Bopindolol | L726, G727, F731, V734, A751, K753, S783, T798, Q799, L800, M801, P802, Y803, G804, C805, L852, T862, D863. |
| Carvedilol | L726, F731, V734, A751, K753, M774, S783, L785, L796, T798, Q799, L800, M801, Y803, G804, C805, L852, T862, D863, F864. |
| Doxasozin | V725, L726, S728, G727, K736, V734, K753, G804, C805, L807, D808, R849, N850, L852, T862, D863, L866 |
| Irinotecan | L726, F731, V734, A751, K753, V754, L755, R756, I767, M774, S783, L785, L796, V797, T798, Q799, L800, M801, P802, Y803, G804, C805, L852, T862, D863, F864, G865. |
| Pindolol | L726, V734, A751, I752, K753, M774, S783, L785, L796, V797, T798, Q799, L800, M801, Y803, G804, L852, T862, D863, F864. |
| Prazosin | L726, F731, V734, A751, I752, K753, R756, M774, S783, R784, L785, L796, V797, T798, M801, Y803, G804, C805, L852, T862, D863, F864. |
| Quinacrine | L726, F731, V734, A751, I752, K753, M774, S783, L785, L796, V797, T798, Q799, L800, M801, Y803, G804, C805, R849, N850, L852, T862, D863, F864. |
| Saprisartan | L726, F731, V734, A751, I752, K753, V754, L755, R756, M774, S783, L785, L796, V797, T798, Q799, L800, M801, P802, Y803, G804, C805, L852, T862, D863, F864. |
| Sildenafil | L726, F731, V734, A751, K753, S783, L785, L796, V797, T798, Q799, L800, M801, Y803, G804, C805, L852, T862, D863, F864. |
| Terazosin | L726, F731, V734, A751, I752, K753, M774, S783, R784, L785, L796, V797, T798, Q799, L800, M801, Y803, G804, C805, L852, T862, D863, F864. |
| Topotecan | L726, F731, V734, A751, K753, S783, T798, Q799, L800, M801, Y803, G804, C805, D808, L852, T862, D863. |
| Trimetrexate | F731, V734, A751, I752, K753, M774, S783, R784, L785, L796, V797, T798, M801, Y803, G804, C805, L852, T862, D863, F864. |