Table 3.
Molecular Interactions of the Top Compounds with Enoyl-Acyl Carrier Protein Reductase (FabI) (PDB ID: 3GR6) and the Transcriptional Activator Enzyme LasR-TP4 Complex (PDB ID: 3JPU)
| Target | Ligand | Pi-cation Interaction | Pi-pi Interaction | Hydrogen Bonding Interaction | Hydrophobic Interaction |
|---|---|---|---|---|---|
| 3GR6 | Sucrose (3) | ILE193, SER19, SER93, GLY13, THR195, ILE20 | ALA15, ALA190, ALA198, ALA21, ALA95, ILE14, ILE193, ILE20, ILE94, LEU196, MET160, PHE204, PRO192, TYR147, TYR157, VAL201 | ||
| 4-O-Methylmanose (6) | ARG40, LYS41, SER44 | ALA95, ILE14, ILE65, ILE94, LEU196, MET12, TYR39, VAL15, VAL67 | |||
| Diisooctyl phthalate (1) | LYS164, TYR157 | ALA15, ALA190, ALA198, ALA95, ALA97, ILE20, ILE94, LEU102, LEU196, MET160, MET99, PHE96, PRO192, TYR147, TYR157, VAL201 | |||
| Hydroxy-propenyl-methoxyphenol (4) | ALA95, ILE65, THR38 | ALA15, ALA95, ILE120, ILE14, ILE65, ILE94, MET12, PHE96, TYR39, VAL67 | |||
| 3JPU | Diisooctyl phthalate (1) | TYR56, TYR64 | ALA105, ALA127, ALA50, ALA70, CYS79, ILE52, LEU30, LEU39, LEU40 LEU110, LEU125, PHE101, TRO60, TRP88, TYR47, TYR56, TYR64, TYR93, VAL76 | ||
| Stigmasterol (2) | LEU110 | ALA105, ALA127, ALA50, ALA70, ILE52, ILE92, LEU110, LEU125, LEU36, LEU39, LEU40, PHE101, PHE102, PRO74, TRP60, TRP88, TYR47, TYR56, TYR64, TYR93, VAL111, VAL76 | |||
| Sucrose (3) | THR75, TRP60, TYR56, TYR64, TYR93 | ALA105, ALA127, ALA70, ILE52, ILE92, LEU110, LEU36, PHE101, PRO74, TRP60, TRP88, TYR47, TYR56, TYR64, TYR93, VAL76 | |||
| Hydroxy-propenyl-methoxyphenol (4) | PHE101, TRP88 | ASP73, TYR93, VAL111 | ALA105, ILE92, LEU110, LEU36, PHE101, PHE102, TRP60, TRP88, TYR112, TYR56, TYR64, TYR93, VAL111, VAL76, | ||
| Dopamine, N, N-dimethyl-, dimethyl ether (5) | TRP88 | TYR56 | ALA105, ALA127, LEU110, LEU36, PHE101, PHE102, TRP60, TRP88, TYR56, TYR64, TYR93, VAL111, VAL76 | ||
| 4-O-Methylmannose (6) | SER126, TYR93 | ALA105, LEU36, LEU110, PHE101, TRP60, TRP88, TYR56, TYR64, TYR93 |