Table 3.
Detailed molecular interactions obtained following the rigid ligand docking of Pelargonium compounds (1) to (5), with MtPknG.
| Ligand | Interacting Residues | Distance (Å) | Category | Type |
|---|---|---|---|---|
| Isoorientin 2″-O-gallate (1) | Lys241 | 2.650 | H-Bond | Conventional |
| Ser239 | 2.825 | H-Bond | Conventional | |
| His159 | 3.063 | H-Bond | Conventional | |
| Lys241 | 3.140 | H-Bond | Carbon Hydrogen Bond | |
| Ser239 | 3.512 | H-Bond | Carbon Hydrogen Bond | |
| Ile292 | 4.701 | Hydrophobic | Pi-Alkyl | |
| Val179 | 4.893 | Hydrophobic | Pi-Alkyl | |
| Ala158 | 4.195 | Hydrophobic | Pi-Alkyl | |
| Isovitexin 2″-O-gallate (2) | Lys241 | 2.168 | H-Bond | Conventional |
| Met232 | 2.903 | H-Bond | Conventional | |
| Ala158 | 3.898 | Hydrophobic | Pi-Sigma | |
| Ile292 | 4.811 | Hydrophobic | Pi-Alkyl | |
| Val235 | 5.002 | Hydrophobic | Pi-Alkyl | |
| Val179 | 4.317 | Hydrophobic | Pi-Alkyl | |
| Nicotiflorin (3) | Glu233 | 2.134 | H-Bond | Conventional |
| Glu280 | 2.286 | H-Bond | Conventional | |
| Gln238 | 2.290 | H-Bond | Conventional | |
| Ser239 | 2.357 | H-Bond | Conventional | |
| Ile86 | 5.025 | Hydrophobic | Alkyl | |
| Ile292 | 3.768 | Hydrophobic | Pi-Sigma | |
| Ile292 | 3.898 | Hydrophobic | Pi-Sigma | |
| Ile157 | 4.605 | Hydrophobic | Pi-Alkyl | |
| Ala91 | 4.608 | Hydrophobic | Pi-Alkyl | |
| Ala158 | 4.846 | Hydrophobic | Pi-Alkyl | |
| Ala158 | 5.218 | Hydrophobic | Pi-Alkyl | |
| Ile165 | 5.290 | Hydrophobic | Pi-Alkyl | |
| Met283 | 5.468 | Hydrophobic | Pi-Alkyl | |
| Val235 | 5.471 | Hydrophobic | Pi-Alkyl | |
| Orientin (4) | Lys181 | 2.248 | H-Bond | Conventional |
| Lys181 | 2.715 | H-Bond | Conventional | |
| Lys181 | 2.669 | H-Bond | Conventional | |
| Asp293 | 2.728 | H-Bond | Conventional | |
| Ala158 | 4.835 | Hydrophobic | Pi-Alkyl | |
| Ala158 | 4.453 | Hydrophobic | Pi-Alkyl | |
| Ile157 | 4.846 | Hydrophobic | Pi-Alkyl | |
| Populnin (5) | Asp293 | 2.213 | H-Bond | Conventional |
| Gln238 | 2.278 | H-Bond | Conventional | |
| Lys181 | 2.498 | H-Bond | Conventional | |
| Gln238 | 3.455 | H-Bond | Carbon Hydrogen Bond | |
| Ile292 | 3.872 | Hydrophobic | Pi-Sigma | |
| Ala158 | 4.526 | Hydrophobic | Pi-Alkyl | |
| Ala158 | 4.714 | Hydrophobic | Pi-Alkyl | |
| Ile165 | 4.817 | Hydrophobic | Pi-Alkyl | |
| Met283 | 5.127 | Hydrophobic | Pi-Alkyl | |
| Ile165 | 5.150 | Hydrophobic | Pi-Alkyl | |
| Ile292 | 5.159 | Hydrophobic | Pi-Alkyl | |
| Ile157 | 5.311 | Hydrophobic | Pi-Alkyl |