Table 4.
Binding sites of Caledonixanthone E, Viniferin, Glaucine, Jatrorrhizine.
| Protein ID | Metabolites Name | Global Binding Energy (kcal/mol) | Polar Binding Residues |
|---|---|---|---|
| >XP_028890156.1 | Caledonixanthone E | −44.89 | CYS276,ASN277,ILE280,SER295,ARG322 |
| Viniferin | −51.99 | PRO2,SER6,GLY8,SER15,THR18,ALA21 | |
| Glaucine | −41.94 | ARG12,ALA21 | |
| Jatrorrhizine | −44.49 | SER295,SER321 | |
| Fluconazole | −41.15 | ||
| >XP_028891672.1 | Caledonixanthone E | −39.57 | LEU9,ASP12 |
| Viniferin | −48.28 | GLN11,ASP12,GLU125,ARG126 | |
| Glaucine | −43.88 | SER16,TYR18 | |
| Jatrorrhizine | −39.89 | GLU26 | |
| Fluconazole | −34.73 | ||
| >XP_028891858.1 | Caledonixanthone E | −33.76 | PHE73,GLU75 |
| Viniferin | −35.36 | SER53,PHE56,SER80,ILE138 | |
| Glaucine | −28.97 | SER53,GLN55, SER80 | |
| Jatrorrhizine | −31.94 | GLN302,LEU303 | |
| Fluconazole | −28.84 |