Table 10 Interactions between compounds with a therapeutic target (DNV-2-NS-2B/NS-3 PDB 6M01)
Compound ID | Amino acid residue | Interaction distance (Å) | Type | (ΔG) Binding energy (Kcal/mol) |
|---|---|---|---|---|
1 Vs. 6mo1 | B:GLN64 | 2.21658 | Conventional Hydrogen Bond | − 8.7 |
A:LEU1018 | 2.33101 | Conventional Hydrogen Bond | ||
B:GLU66 | 3.30183 | Halogen (Fluorine) | ||
B:ALA1108 | 3.49375 | Halogen (Fluorine) | ||
B:GLU62 | 3.54375 | Pi-Anion | ||
B:ALA1108 | 2.70466 | Pi-Donor Hydrogen Bond | ||
B:ALA57 | 4.87127 | Alkyl | ||
B:LEU1098 | 5.29588 | Alkyl | ||
B:PRO1106 | 5.00654 | Alkyl | ||
B:ALA1108 | 5.03772 | Alkyl | ||
B:ALA65 | 5.43738 | Pi-Alkyl | ||
B:ARG1107 | 4.83196 | Pi-Alkyl | ||
B:ALA1108 | 4.58092 | Pi-Alkyl | ||
2 Vs. 6mo1 | A:TYR1023 | 2.80588 | Conventional Hydrogen Bond | − 8.8 |
B:GLN64 | 2.18891 | Conventional Hydrogen Bond | ||
B:GLU66 | 2.54142 | Conventional Hydrogen Bond; Halogen | ||
A:LEU1018 | 2.33372 | Conventional Hydrogen Bond | ||
B:ALA65 | 3.06887 | Carbon Hydrogen Bond; Halogen | ||
B:GLN64 | 3.29816 | Halogen (Fluorine) | ||
B:ALA1108 | 3.38615 | Halogen (Fluorine) | ||
B:ALA1108 | 2.58947 | Pi-Donor Hydrogen Bond | ||
B:ALA57 | 4.93795 | Alkyl | ||
B:LEU1098 | 4.7028 | Alkyl | ||
B:PRO1106 | 5.11146 | Alkyl | ||
B:ALA1108 | 4.61181 | Alkyl | ||
B:PRO1106 | 4.88773 | Pi-Alkyl | ||
B:ALA65 | 5.39978 | Pi-Alkyl | ||
B:ARG1107 | 4.82916 | Pi-Alkyl | ||
B:ALA1108 | 4.45163 | Pi-Alkyl | ||
7 Vs. 6mo1 | B:GLN64 | 2.31071 | Conventional Hydrogen Bond | − 8.7 |
B:GLU66 | 2.33594 | Conventional Hydrogen Bond; Halogen | ||
B:ALA65 | 3.05757 | Carbon Hydrogen Bond; Halogen | ||
A:LEU1018 | 3.593 | Carbon Hydrogen Bond | ||
B:GLN64 | 3.45412 | Halogen (Fluorine) | ||
B:ALA1108 | 3.18305 | Halogen (Fluorine) | ||
B:ALA1108 | 2.66277 | Pi-Donor Hydrogen Bond | ||
B:ALA57 | 4.78348 | Alkyl | ||
B:LEU1098 | 5.00203 | Alkyl | ||
B:PRO1106 | 4.65372 | Alkyl | ||
B:ALA1108 | 4.90607 | Alkyl | ||
B:PRO1106 | 5.46319 | Pi-Alkyl | ||
B:ALA65 | 5.33194 | Pi-Alkyl | ||
B:ARG1107 | 4.86108 | Pi-Alkyl | ||
B:ALA1108 | 4.50071 | Pi-Alkyl | ||
11 Vs. 6mo1 | A:ARG55 | 2.1633 | Conventional Hydrogen Bond | − 8.3 |
B:GLN64 | 2.97358 | Conventional Hydrogen Bond | ||
B:ALA1108 | 2.81224 | Conventional Hydrogen Bond | ||
A:LEU53 | 3.48199 | Carbon Hydrogen Bond | ||
A:LYS1061 | 3.57148 | Carbon Hydrogen Bond | ||
B:GLN64 | 2.98809 | Pi-Donor Hydrogen Bond | ||
B:ALA1108 | 2.53115 | Pi-Donor Hydrogen Bond | ||
B:ALA57 | 4.80428 | Alkyl | ||
B:LEU1098 | 5.21523 | Alkyl | ||
B:PRO1106 | 4.54569 | Alkyl | ||
B:ALA1108 | 5.03321 | Alkyl | ||
A:ARG55 | 5.15853 | Pi-Alkyl | ||
B:ALA65 | 5.15773 | Pi-Alkyl | ||
B:ARG1107 | 4.75336 | Pi-Alkyl | ||
B:ALA1108 | 4.37424 | Pi-Alkyl | ||
21 Vs. 6mo1 | A:ARG55 | 2.63892 | Conventional Hydrogen Bond; Halogen | − 8.9 |
A:TYR1023 | 2.88122 | Conventional Hydrogen Bond | ||
B:GLN64 | 2.24277 | Conventional Hydrogen Bond | ||
A:LEU101 | 2.48849 | Conventional Hydrogen Bond | ||
A:ASP58 | 3.27412 | Halogen (Fluorine) | ||
B:GLU66 | 3.57383 | Halogen (Fluorine) | ||
B:GLU66 | 2.8329 | Halogen (Fluorine) | ||
B:ALA1108 | 2.72639 | Pi-Donor Hydrogen Bond | ||
B:ALA57 | 4.68629 | Alkyl | ||
B:LEU1098 | 4.67262 | Alkyl | ||
B:PRO1106 | 4.94631 | Alkyl | ||
B:ALA1108 | 4.82817 | Alkyl | ||
B:ARG1107 | 4.02028 | Alkyl | ||
B:PRO1106 | 4.87684 | Pi-Alkyl | ||
B:ALA65 | 5.23425 | Pi-Alkyl | ||
B:ARG1107 | 5.3005 | Pi-Alkyl | ||
B:ALA1108 | 4.30225 | Pi-Alkyl |