TABLE 2.
Percentage of residues in CTD, CTD–remdesivir, Eprotein, Eprotein–remdesivir, Mprotease, Mprotease–remdesivir, Mprotein, Mprotein–remdesivir, NTD, NTD–remdesivir, RDRP, RDRP–remdesivir, Sprotein, and Sprotein–remdesivir, which participated in average structure formation during MD simulations.
| Protein | Percentage of secondary structure (SS %) | |||||||
|---|---|---|---|---|---|---|---|---|
| Structure a | Coil | β-Sheet | β-Bridge | Bend | Turn | α-Helix | 310-Helix | |
| CTD | 42 | 38 | 8 | 2 | 20 | 10 | 22 | 1 |
| CTD–remdesivir | 49 | 30 | 2 | 3 | 19 | 18 | 26 | 1 |
| Eprotein | 36 | 41 | 1 | 3 | 24 | 5 | 26 | 0 |
| Eprotein–remdesivir | 42 | 35 | 2 | 5 | 23 | 10 | 25 | 0 |
| Mprotease | 60 | 27 | 25 | 2 | 11 | 9 | 25 | 2 |
| Mprotease–remdesivir | 62 | 27 | 26 | 2 | 10 | 10 | 24 | 1 |
| Mprotein | 46 | 34 | 10 | 2 | 19 | 12 | 22 | 1 |
| Mprotein–remdesivir | 46 | 30 | 10 | 3 | 24 | 12 | 21 | 0 |
| NTD | 42 | 41 | 25 | 4 | 16 | 13 | 0 | 1 |
| NTD–remdesivir | 41 | 40 | 26 | 4 | 18 | 9 | 1 | 1 |
| RDRP | 61 | 24 | 14 | 2 | 13 | 9 | 36 | 1 |
| RDRP–remdesivir | 59 | 26 | 12 | 2 | 13 | 9 | 35 | 2 |
| Sprotein | 59 | 25 | 28 | 1 | 14 | 8 | 22 | 1 |
| Sprotein–remdesivir | 61 | 23 | 31 | 2 | 15 | 8 | 20 | 0 |
a
Structure = α-helix + β-sheet + β-bridge + turn.