TABLE 2.
Stability free energy (ddG) calculations for putative domain II cross-reactive epitope substitutions based upon the published PDB coordinates for the DENV-2 (40) and TBEV (44) E-glycoprotein structures
| DENV-2 substitution | ddG (kcal/mol) | TBEV substitution | ddG (kcal/mol) |
|---|---|---|---|
| K64N | −0.45 | K64N | −0.15 |
| T76M | −0.54 | T76M | −0.02 |
| Q77R | 0.45 | M77R | −0.10 |
| G104H | −0.16 | H104H | NA |
| G106Q | 0.87 | G106Q | −0.03 |
| L107K | 0.19 | L107K | 0.12 |
| E126A | 2.16 | K126A | 0.85 |
| T226N | 0.33 | Q233N | 0.03 |
| E126A/T226N | 2.49 | K126A/Q233N | 0.88 |
| W231F | 1.54 | W235F | 1.34 |
| W231L | 1.84 | W235L | 2.26 |
| H244R | 4.18 | H248R | 0.00 |
| K247R | −0.30 | K251R | −0.19 |