|
| Ligand name | Hydrogen bond (distance A) | Hydrophobic interaction (distance A) |
|
| (A) Flavonoids |
| Orientin (before MD) | ASP939 (3.29) | NA |
| Orientin (after MD) | Ser936 (3.45); Asp939 (3.82); Gln853 (4.76) | NA |
| Kaempferol 3-rutinoside-4′-glucoside | ASP939 (4.82); GLN854 (4.06); | LYS857 (4.92) |
| Vitexin | ASP939 (4.70); LYS943 (3.85); | NA |
| Isoquercitrin | LEU855 (4.83); SER936 (3.29, 3.33, 2.71); ASP939 (4.09, 3,12) | HIS944 (6.11) |
| Quercetin-3-rhamnoside | LEU855 (4.77, 3.52) | LYS943 (4.49); HIS944 (6.70) |
| Quercitrin | LEU855 (3.50, 4.74) | HIS944 (6.83) |
| Nicotiflorin | LYS943 (4.98); SER936 (2.99) | LYS943 (4.76) |
| Kaempferol 7-O-glucoside | GLN853 (4.80); ASP939 (3.50); SER936 (2.71); PRO933 (4.81); | HIS944 (6.28); LYS943 (5.24) |
| Astragalin | TYR934 (4.87); LEU855 (4.86, 4.51) | HIS944 (6.35); LYS943 (4.53); LEU855 (5.96); IZA2001 (8.24) |
| Cynaroside | GLN853 (4.81); LYS943 (4.68); TYR934 (4.85, 3.86); | NA |
| Apigenin-7-glucoside | LEU855 (3.12); ASP939 (4.04); SER936 (2.99); TYR934 (4.17) | NA |
|
| (B) Anthraquinones |
| Pulmatin (before MD) | SER936 (2.94, 4.23, 4.04); LEU855 (4.47); ASP939 (3.75, 4.25); LYS857 (4.65) | ARG980 (4.09, 6.62) |
| Pulmatin (after MD) | LEU855 (4.33); ASP939 (4.01, 4.52, 4.60) | NA |
| Emodin-8-glucoside | ASP939 (3.80) | TYR934 (4.36); TYR940 (5.20); HIS944 (5.39, 6.58) |
|
| (C) Cinnamic acids |
| Chlorogenic acid (before MD) | SER936 (2.96); GLY935 (3.32); ASP939 (3.81); PRO933 (4.78) | NA |
| Chlorogenic acid (after MD) | PRO933 (4.07); MET865 (4.62); LEU855 (3.9); LYS943 (4.08) | HIS944 (7.1); TYR934 (5.29) |
| Cynarin | TYR931 (3.88, 4.50, 4.24); GLU877 (3.93); | PRO933 (4.84); VAL878 (4.75) |
| Rosmarinic acid | ASP939 (3.60, 4.28, 3.64) | NA |
|
| (D) Control inhibitor |
| 1ZA (before MD) | SER936 (3.22) | LEU855 (5.28); IZA2001 (7.29, 6.44, 5.02) |
| 1ZA (after MD) | NA | ALA880 (5.01); LEU932 (4.06); LEU983 (4.93, 5.18); LEU855 (5.24, 5.49) |
|
