Table 2.
Twenty best docking scores (lowest binding energy) in docking experiments between CD147 receptor without crystallographic water molecules and SARS-CoV ligand.
| Mode | Free binding energy (kcal/mol) | Distance from RMSD lower bound | Distance from RMSD upper bound | Binding residues |
|---|---|---|---|---|
| 1 | -4.5 | 0 | 0 | B: S66, E92, N98, Q100, K127, E129, and Q164 D: D136 and S162 |
| 2 | -4.4 | 21.582 | 30.732 | B: T29, E31, N44, S46, Q70, and K71 D: D32, D144, D147, K191, D194, and Q195 |
| 3 | -4.2 | 28.837 | 39.508 | A: E92, N98, Q100, and S163 B: S35, D77, S78, D79, D80, and Y85 C: E49 and K71 |
| 4 | -4.2 | 21.730 | 31.202 | B: S42, N44, D45, P68, Q70, and K71 C: S35 and K36 D: R106, D144, D147, K191, and S193 |
| 5 | -4.2 | 40.197 | 49.778 | A: T29, V30, E31, and D32 C: S78, D79, Q81, H102, S112, R184, K191, S193, and Q195 |
| 6 | -4.1 | 22.277 | 31.319 | B: D45, Q70, and K71 C: S35 and D77 D: Q81, P104, D147, N186, T188, S193, D194, and Q195 |
| 7 | -4.0 | 29.159 | 39.803 | A: E92, N98, S163 B: S35, D77, S78, D79, D80, Q81, and Y85 C: N44, E49, and K71 |
| 8 | -4.0 | 23.027 | 33.134 | B: D45, Q70, and K71 C; K35 and D77 D: R184, N186, K191, S193, D194, and Q195 |
| 9 | -4.0 | 21.828 | 31.443 | B: S42, N44, D45, Q70, and K71 D: D32, D79, D144, D147, K191, S193, and D194 |
| 10 | -4.0 | 2.064 | 3.303 | B: R54, E84, E92, N98, K108, K127, and Q164 D: D136 and S162 |
| 11 | -3.9 | 29.391 | 39.958 | A: E84, E92, N98, and S163 B: S35, D77, S78, D80, Q81, and Y85 |
| 12 | -3.9 | 23.314 | 33.347 | B: S42, N44, D45, Q70, and K71 C: K35 D: Q81, D147, R184, K191, S193, and Q195 |
| 13 | -3.9 | 21.692 | 31.419 | A: K191 B: S42, N44, D45, Q70, and K71 C: S35 and K36 D: Y140, R184, N186, S193, D194, and Q195 |
| 14 | -3.9 | 24.050 | 34.682 | B: N44 and D45 D: K35, D77, S78, D79, D144, R184, S193, D194, and Q195 |
| 15 | -3.8 | 22.630 | 31.680 | B: Q70 D: Y140, R184, N186, S193, and Q195 |
| 16 | -3.8 | 11.801 | 25.903 | A: D136 and Q164 B: T25, V30, D32, Q100, H102, and K191 D: E84, Q100, H102, D136, and W137 |
| 17 | -3.8 | 21.690 | 31.701 | B: N44, Q70, and K71 C: S78 D: Q81, D144, D147, R184, K191, S193, D194, and Q195 |
| 18 | -3.8 | 46.516 | 58.259 | C: S112, D144, D147, Q182, R184, N186, T188, S193, and D194 |
| 19 | -3.8 | 30.143 | 44.282 | B: N44 and D45 D: K35, D77, S78, D79, D80, W82, Y85, P104, and K108 |
| 20 | -3.8 | 23.029 | 32.587 | B: N44, D45, and Q70 D: R106, D144, D147, R184, N186, and S193 |