Table 3 Docking score of the receptor-vaccine construct complex
Docking score | ACE2 | TLR4 | TLR2 | BCR chain A | BCR chain B | HLA A*0201 | HLA B*5101 chain A | HLA B*5101 chain F | HLA DRB1*1402 chain A | HLA DRB1*1402 chain D |
|---|---|---|---|---|---|---|---|---|---|---|
HADDOCK score | − 79.4 ± 2.6 | − 133.4 ± 1.9 | − 56.2 ± 1.7 | − 82.1 ± 2.7 | − 78.9 ± 3.7 | − 66.8 ± 14.0 | − 78.1 ± 12.4 | − 43.7 ± 14.3 | − 100.0 ± 8.8 | − 108.2 ± 14.3 |
Cluster size | 121 | 120 | 52 | 46 | 53 | 6 | 4 | 4 | 40 | 36 |
RMSD Lowest energy structure | 0.90 ± 1.1 | 0.7 ± 0.5 | 0.9 ± 0.6 | 13.8 ± 0.3 | 0.8 ± 0.5 | 0.8 ± 0.5 | 0.6 ± 0.3 | 20.8 ± 0.1 | 1.0 ± 0.8 | 0.6 ± 0.3 |
Van der waals energy | − 70.0 ± 2.9 | − 69.9 ± 6.6 | − 44.6 ± 6.8 | − 61.7 ± 3.0 | − 49.1 ± 6.1 | − 52.5 ± 3.0 | − 84.0 ± 16.5 | − 73.8 ± 4.5 | − 84.5 ± 5.5 | − 84.6 ± 5.9 |
Electrostatic energy | − 170.6 ± 13.5 | − 214.4 ± 22.4 | − 172.3 ± 21.2 | − 24.4 ± 5.7 | − 78.9 ± 12.8 | − 172.8 ± 25.8 | − 169.9 ± 26.6 | − 94.2 ± 14.1 | − 170.8 ± 33.7 | − 181.2 ± 7.0 |
Desolvation energy | − 24.4 ± 2.4 | − 53.0 ± 3.1 | − 25.6 ± 3.9 | − 48.0 ± 2.0 | − 42.8 ± 2.8 | − 21.3 ± 1.2 | − 35.8 ± 4.2 | − 41.8 ± 2.3 | − 54.3 ± 2.4 | − 50.5 ± 3.7 |
Restraints violation energy | 490.4 ± 62.9 | 324.1 ± 55.2 | 483.9 ± 53.3 | 324.2 ± 44.7 | 287.2 ± 95.8 | 414.7 ± 82.1 | 756.5 ± 110.9 | 907.5 ± 158.8 | 729.9 ± 83.4 | 632.0 ± 80.2 |
Buried surface area | 1878.9 ± 36.2 | 1802.9 ± 52.9 | 1558.1 ± 97.6 | 1530 ± 82.9 | 1457.3 ± 89.8 | 1933.2 ± 81.0 | 2895.4 ± 274.2 | 2251.8 ± 45.0 | 2457.0 ± 108.4 | 2427.0 ± 43.9 |
Z-score | − 1.4 | − 1.4 | − 1.7 | − 1.4 | − 1.7 | − 1.0 | − 1.9 | − 1.7 | − 1.5 | − 1.5 |