Table 2 Different binding sites and binding energies of tanshinone II a and STING
Mode | Affinity | Dist from best mode | |
|---|---|---|---|
(kcal/mol) | rmsd l.b | rmsd u.b | |
1 | − 9.0 | 0.000 | 0.000 |
2 | − 8.8 | 1.972 | 4.368 |
3 | − 8.3 | 1.553 | 2.569 |
4 | − 8.3 | 1.908 | 5.931 |
5 | − 8.1 | 3.170 | 4.493 |
6 | − 8.0 | 4.296 | 6.797 |
7 | − 8.0 | 2.712 | 3.767 |
8 | − 7.7 | 2.073 | 6.425 |
9 | − 7.6 | 4.535 | 8.420 |
10 | − 7.5 | 5.270 | 8.775 |
11 | − 7.5 | 3.157 | 7.190 |
12 | − 7.4 | 7.282 | 10.264 |
13 | − 7.3 | 2.183 | 6.459 |
14 | − 7.2 | 5.073 | 7.048 |
15 | − 7.1 | 3.332 | 6.890 |
16 | − 7.0 | 4.069 | 6.896 |
17 | − 7.0 | 12.439 | 16.072 |
18 | − 6.8 | 5.149 | 7.430 |
19 | − 6.7 | 3.848 | 6.219 |
20 | − 6.6 | 15.234 | 17.677 |