Table 3.
Predicted solvent accessible surface area and volume of the binding pocket of TLRs and binding energies upon interacting with the vaccine construct.
| TLR | No. of binding pockets | Solvent accessible surface area | Solvent accessible volume | Binding energy upon complex formation with TLRs (kcal/mol) |
|
|---|---|---|---|---|---|
| HDOCK server | ClusPro 2.0 server | ||||
| TLR2 | 1 | 2973.383 | 20,582.911 | –299 | –1386.6 |
| TLR3 | 1 | 2973.383 | 20,582.911 | –299.5 | –1538.4 |
| TLR4 | 1 | 1905.100 | 11,916.551 | –310.49 | –1341.5 |
| TLR5 | 1 | 2925.540 | 7490.737 | –371.20 | –1646.5 |
| TLR8 | 1 | 2925.540 | 7490.737 | –304.11 | –1260.8 |