Table 5f.
Interaction with amino acid residue with selected 3 ligand with 1E8C.
| Comp No | Compound Name | Docking Score (kcal/mole) | Interactions by H-Bond |
Hydrophobic Bonds |
Electrostatic |
fluorine | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Conventional | Carbon–Hydrogen | Pi–Alkyl/Alkyl | Pi–Pi/Pi–Sigma/Amide–Pi | Pi–Sulfur | Pi-Anion | Pi-cation | ||||
| 1 | (2,6,6-Trimethylcyclohex-1-enylmethanesulfonyl)benzene | −6.4 | Gly 47 | Tyr 50, Leu 26, Val 40 | Asp 27 | |||||
| 31 | Geranyl Acetate | −6 | Lys 119, Thr 120 | Asn 117 | Lys 366, Ala 363, Phe 306, Arg 341, Ala 367, Mse 342, Ala 358 | |||||
| 35 | Tetraconazole | −6.7 | Arg 389, Arg 416, Tyr 357, Thr 157, Thr 142 | His 359, Glu 182, Ser 184 | His 210, His 186 | Lys 119 | Glu 468, His 369 | |||