Table 5b.
Interaction with amino acid residue with selected 3 ligand with 1KZN.
| 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 | −7 | Asn 46 | Ile 78 (4), Pro 79 (2), Ile 90 | ||||||
| 35 | Tetraconazole | −6.6 | Asn 46 | Asn 46, Glu 50 | Val 71, Ala 47, Val 43, Val 167, Ile 78, Pro 79, Ile 90 | |||||
| 28 | Diethofencarb | −6.6 | Asp 73 | Gly 77, Thr 165 | Pro 79, Arg 76, Ala 47, Val 71, Ile 78 | Glu 50 | ||||