Table 4.
The overall percentage of secondary structure elements of Mpro in unligated Mpro, Mpro-N3, Mpro-lopinavir and three Mpro-biflavonoid complexes.
| Systems | Structure (α-helix + β-sheet + β-bridge + Turn) (%) | Coil (%) | β-sheet (%) | β-bridge (%) | Bend (%) | Turn (%) | α-helix (%) | 5-helix (%) | 3-helix (%) |
|---|---|---|---|---|---|---|---|---|---|
| Unligated Mpro | 58.0 | 28.0 | 25.0 | 2.0 | 13.0 | 10.0 | 21.0 | 0.0 | 1.0 |
| Mpro-N3 | 58.0 | 28.0 | 26.0 | 1.0 | 12.0 | 9.0 | 22.0 | 0.0 | 2.0 |
| Mpro-lopinavir | 59.0 | 27.0 | 27.0 | 2.0 | 13.0 | 9.0 | 21.0 | 0.0 | 1.0 |
| Mpro-amentoflavone | 59.0 | 28.0 | 26.0 | 2.0 | 12.0 | 9.0 | 22.0 | 0.0 | 1.0 |
| Mpro-bilobetin | 60.0 | 28.0 | 27.0 | 1.0 | 11.0 | 10.0 | 22.0 | 0.0 | 1.0 |
| Mpro-ginkgetin | 59.0 | 29.0 | 26.0 | 2.0 | 11.0 | 9.0 | 22.0 | 0.0 | 1.0 |