Table 2.
Summary of AutoDOCK Vina results for the interaction between NNMT and CC410.
| Target | PDB | Solution | Score | ubRMSD* (Å) | No. H-bonds | Orientation** |
|---|---|---|---|---|---|---|
| hNNMT | 6b1a | S1 | − 3.9 | 0 | 2 | A1 |
| S2 | − 3.8 | 8.92 | 1 | B1 | ||
| S3 | − 3.8 | − 3.79 | 3 | A2 | ||
| hNNMT | 2iip | S1 | − 2.4 | 0 | 1 | A1 |
| S2 | − 2.2 | 8.92 | 1 | B1 | ||
| S3 | − 2.0 | 8.52 | 0 | B2 | ||
| mNNMT | 5yji | S1 | − 6.3 | 0 | 4 | B2 |
| S2 | − 5.1 | 8.81 | 0 | A1 | ||
| S3 | 23.9 | 26.85 | 0 | Surface |
*Upper-bound RMSD with respect to best solution in each calculation. CC410 has C1 symmetry.
**A1: methyl-pentanoate points to cavity mouth and acetoxy group locates within donor cavity; A2: methyl-pentanoate pointing to cavity mouth and acetoxy group gets inside nicotinamide pocket; B1: acetoxy group pointing to cavity mouth and the methyl-pentanoate group locates within donor cavity; B2: acetoxy group pointing to cavity mouth and methyl-pentanoate group gets inside nicotinamide pocket; Surface: molecule binds out of the active site pocket.