Table 4.
Detail of the root-mean-square deviation and root mean square fluctuation result of selected 2 ligand complex with chain A and chain B
| Compounds | A chain interaction RMSD | B chain interaction RMSD | ||||
|---|---|---|---|---|---|---|
|
|
|
|||||
| RMSD | RMSF | Interaction | RMSD | RMSF | Interaction | |
| DB06813 (pralatrexate) | 3.3±0.4Å | 1.5±1.0Å | LYS417, GLN409, ARG408, ARG403 |
2.9±0.3Å | 1.3±0.8Å | PHE374, ASN270, ALA372 |
| DB11362 (selexipag) | 2.9±0.2Å | 1.2±0.9Å | LYS417, GLN409, ARG408, ASP405 |
2.9±0.4Å | 1.3±0.9Å | PHE374, LEU368, PRO384, ASN388 |
RMSD=Root-mean-square deviation, RMSF=Root mean square fluctuation