TABLE 2.
Binding affinity predictions. Every missense mutation of the two poses was evaluated with mCSM-PPI2; results were compared with experimental outcomes.
| Mutated residue | Experimental data binding | Distance to interface | mCSM-PPI2 prediction | Affinity | Matching experimental vs. bioinformatics | ||||
|---|---|---|---|---|---|---|---|---|---|
| Pose 1 | Pose 2 | Pose 1 | Pose 2 | Pose 1 | Pose 2 | Pose 1 | Pose 2 | ||
| E100R | Increase | 6,571 | 3,215 | 0,131 | −1,225 | Increase | Decrease | Y | N |
| E242A | Decrease | 5,402 | 4,288 | −0,45 | −0,646 | Decrease | Decrease | Y | Y |
| D249A | Increase | 5,084 | 3,259 | −0,6 | −1,311 | Decrease | Decrease | N | N |
| L256Q | Decrease | 1,67 | 2,403 | −0,003 | −0,035 | Decrease | Decrease | Y | Y |
| F238T | Decrease | 9,45 | 7,537 | −0,804 | −0,714 | Decrease | Decrease | Y | Y |
| C104S | Decrease | 6,855 | 5,392 | −0,39 | −0,26 | Decrease | Decrease | Y | Y |
| D249R | Decrease | 5,084 | 3,259 | −0,405 | −0,738 | Decrease | Decrease | Y | Y |
| F248T | Decrease | 7,269 | 7,23 | −0,366 | −0,236 | Decrease | Decrease | Y | Y |
| C136S | Decrease | 6,305 | 6,262 | −0,335 | −0,32 | Decrease | Decrease | Y | Y |
| H236A | Decrease | 9,904 | 9,649 | 0,028 | −0,063 | Increase | Decrease | N | Y |