TABLE 3.
Docking results for selected poses from the ICM small-molecule docking method in the main binding pocket for the endogenous ligands GTP and SAM and for inhibitors belonging to the CHVB, MADTP, and FHNA series
| Compound | Pocketa | Pose | Scoreb | Hbondc | Hphobc | VwIntc |
|---|---|---|---|---|---|---|
| GTP | GTP | 1 | –33.68 | –19.15 | –3.27 | –31.4 |
| SAM | SAM | 1 | –2.65 | –7.75 | –5.30 | –21.55 |
| Sinefungin | 1 (GTP) | 1 | –17.35 | –11.13 | –4.862 | –22.55 |
| CHVB-066 | 1 (SAM) | 1 | –21.76 | –5.051 | –7.936 | –22.71 |
| CHVB-032 | 1 (SAM) | 1 | –21.29 | –5.124 | –7.414 | –21.72 |
| MADTP-372 | 1 (SAM) | 1 | –17.54 | –5.711 | –6.509 | –22.21 |
| FHNA | 1 (GTP) | 2 | –14.15 | –6.059 | –4.099 | –21.66 |
| 3′-Keto form of FHNA | 1 (GTP) | 1 | –13.88 | –7.497 | –3.73 | –18.34 |
| FMA | 1 (GTP) | 1 | –14.97 | –6.949 | –4.094 | –21.27 |
a
SAM and GTP in parentheses refer to the SAM- and GTP-binding sites, respectively, within the main binding pocket (pocket 1).
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.