TABLE 4.
Docking results for selected poses from the ICM small-molecule docking method in the secondary binding pocketa for inhibitors belonging to the CHVB, MADTP, and FHNA series
| Compound | Pose | Scoreb | Hbondc | Hphobc | VwIntc | |
|---|---|---|---|---|---|---|
| Sinefungin | 2 | 1 | –8.302 | –10.93 | –4.45 | –23.17 |
| CHVB-066 | 2 | 1 | –6.819 | –0.685 | –6.887 | –24.27 |
| CHVB-032 | 2 | 1 | –16.51 | –3.084 | –5.966 | –24.1 |
| MADTP-372 | 2 | 1 | –9.269 | –2.374 | –4.28 | –22.88 |
| FHNA | 2 | 1 | –10.26 | –4.138 | –3.471 | –19.22 |
| 3′-Keto form of FHNA | 2 | 2 | –11.25 | –8.237 | –3.701 | –21.76 |
| FMA | 2 | 1 | –10.36 | –5.363 | –3.548 | –15.02 |
a
Pocket 2.
b
Not comparable between different binding pockets.
c
Hbond, Hphob, and VwInt, contributions of the hydrogen bond, hydrophobic, and van der Waals interaction networks, respectively, to the docking score.