Table 2.
Protein–ligand interaction fractions between PB2 and VX-787, or the active compounds.
| VX-787 | STR1614 | STR1916 | Str3107 | STR5776 | Str6318 | Str7374 | The Accumulation Value of Interaction Fractions Between Residues and Our Active Compounds (Number of Asterisks). | |
|---|---|---|---|---|---|---|---|---|
| Phe323 | *** | ** | * | ** | - | ** | • | *******(7) |
| Ser324 | - | ** | - | - | • | - | **(2) | |
| Phe325 | • | * | * | * | * | • | ****(4) | |
| Arg332 | • | * | • | *** | **** | • | - | *******(7) |
| Ser337 | • | * | • | * | - | - | - | *(7) |
| Lys339 | ** | • | **** | * | * | *** | ** | ***********(11) |
| Arg355 | **** | • | *** | ****** | ***** | *** | ******** | ************************************(25) |
| His357 | **** | **** | * | **** | ** | ** | ** | ***************(15) |
| Glu361 | ** | ** | - | ** | - | • | • | ****(4) |
| Phe363 | ** | * | • | - | ** | - | • | ***(3) |
| Lys376 | * | • | - | *** | - | ** | *****(5) | |
| Phe404 | ** | ** | * | *** | ** | * | * | **********(10) |
| Glu406 | - | ** | - | ** | * | • | * | ******(6) |
| Asn429 | ** | ** | ** | • | • | * | • | *****(5) |
| Met431 | * | - | * | • | * | * | * | ****(4) |
| His432 | - | * | - | - | - | - | *(1) | |
| Arg505 | - | - | • | * | •- | • | *(1) | |
| Arg508 | • | * | ** | * | *** | - | - | *******(7) |
| Asn510 | * | • | * | * | • | * | * | ***(3) |
| Vla511 | *** | *** | * | ** | • | ** | * | *********(9) |
| Ser514 | - | * | - | - | *(1) | |||
| Glu516 | * | *(1) | ||||||
| Glu517 | - | ** | • | **(2) |
A dash (-) indicates that the residue is not in contact with the ligand, a dot (•) indicates that the interaction fraction of the residue and the ligand is between 0 and 0.1, and an asterisk (*) indicates that the interaction fraction of the residue and the ligand is between 0.1 and 0.5. Multiple asterisks indicate that the interaction score between the residue and the ligand is greater than 0.5, and an asterisk is added for every increase of 0.5 in the interaction fraction value. The cumulative value of the interaction scores between different residues and our six active compounds are shown in the last column, represented as one asterisk or multiple asterisks.