Table 4 The properties and description of molecular docking results of the nine BanLecs with WT-RBD, which show the lowest energy score, binding affinity, and interaction interface
No. | Gene name | Criteria | Model | ClusPro lowest energy (LE) | Prodigy 𝚫G (kJ/mol) | Interaction interface (all residues) | Interaction interface (with key aa residues in RBD) | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|
Salt bridges | H- bonds | Non-bonded | Salt bridges | H- bonds | Non-bonded | ||||||
1. | Ma09_t10410.1 | Best LE | Model 03 | −1401.1 | −16.1 | 3 | 27 | 260 | - | - | - |
Best 𝚫G | Model 26 | −1081.8 | −17.4 | 1 | 26 | 297 | - | 4 | 1 | ||
2. | Ma09_t10460.1 | Best LE | Model 03 | −1401.1 | −16.1 | 3 | 27 | 260 | - | - | - |
Best 𝚫G | Model 26 | −1081.8 | −17.4 | 1 | 26 | 297 | - | 1 | 1 | ||
3. | Ma09_t10470.1 | Best LE | Model 01 | −1428.4 | −16.0 | 1 | 29 | 253 | - | - | 14 |
Best 𝚫G | Model 21 | −1162.9 | −16.3 | 1 | 26 | 260 | - | - | - | ||
4. | Ma09_t10450.1 | Best LE | Model 05 | −1272.0 | −17.4 | 1 | 27 | 274 | - | - | 13 |
Best 𝚫G | Model 05 | −1272.0 | −17.4 | 1 | 27 | 274 | - | - | 13 | ||
5. | Ma09_t10350.1 | Best LE | Model 01 | −1482.8 | −14.3 | 3 | 18 | 224 | - | - | - |
Best 𝚫G | Model 27 | −1241.6 | −18.7 | 3 | 22 | 244 | - | - | - | ||
6. | Mba09_g09930.1 | Best LE | Model 02 | −1441.3 | −10.3 | 3 | 23 | 181 | - | - | 3 |
Best 𝚫G | Model 21 | −1137.4 | −17.4 | 1 | 36 | 289 | - | - | - | ||
7. | Mba09_g09920.1 | Best LE | Model 01 | −1358.5 | −11.7 | 2 | 22 | 204 | - | - | 3 |
Best 𝚫G | Model 08 | −1170.2 | −18.3 | 4 | 27 | 322 | - | - | - | ||
8. | Mba09_g09880.1 | Best LE | Model 03 | −1296.0 | −13.2 | 2 | 24 | 241 | - | - | 8 |
Best 𝚫G | Model 21 | −1050.3 | −16.2 | 2 | 23 | 273 | - | - | - | ||
9. | Mba09_g09870.1 | Best LE | Model 03 | −1400.1 | −16.0 | - | 31 | 245 | - | 1 | 14 |
Best 𝚫G | Model 00 | −1115.6 | −17.1 | 2 | 16 | 515 | - | - | - | ||