TABLE 2.
HLA and TLR interaction statistics with the designed vaccine construct. 3D depiction of interactions is shown in Supplementary Figure S3.
| Serial no. | PDB ID | Chain | Name | Lowest docking score with C4 | Hydrophobic interactions | No. of hydrogen bonds in main chains | Ionic bonds | Aromatic interactions |
|---|---|---|---|---|---|---|---|---|
| 1 | 6NIH | A | TLR1 | −1102.7 | 14 | 1 | 8 | 4 |
| 2 | 2Z80 | A | TLR1/2 | −1017.4 | 4 | 0 | 5 | 1 |
| 3 | 3FXI | A | TLR4 | −1355.7 | 9 | 9 | 10 | 0 |
| 4 | 1AKJ | A | HLA-A*0201 | −1218.9 | 12 | 4 | 11 | 2 |
| 5 | 1A1M | A | HLA-B*5301 | −1162.9 | 9 | 0 | 7 | 1 |
| 6 | 1EFX | A | HLA-CW3 | −1261.0 | 8 | 0 | 9 | 0 |
| 7 | 1A6A | A | HLA-DRA1 | −1399.8 | 19 | 0 | 6 | 2 |
| 8 | 1A6A | B | HLA-DRB1 | −1489.0 | 32 | 6 | 3 | 10 |
| 9 | 3LQZ | A | HLA-DP1 | −1494.4 | 20 | 2 | 8 | 6 |
| 10 | 3LQZ | B | HLA-DP2 | −1550.0 | 23 | 1 | 4 | 6 |
| 11 | 1JK8 | A | HLA-DQA1 | −1709.4 | 29 | 3 | 9 | 4 |
| 12 | 1JK8 | B | HLA-DQB1 | −1408.4 | 13 | 5 | 5 | 2 |