|
| Ligand name | Hydrogen bond (distance A) | Hydrophobic interaction (distance A) |
|
| (A) Anthraquinones |
| Emodin-8-glucoside (before MD) | Asp184 (3.36); Glu88 (4.80); Asp123 (4.72, 4.21); Gln122 (4.15) | Tyr53 (6.74, 6.49); Cys183 (6.15); Val56 (5.08); Lys71 (5.01) |
| Emodin-8-glucoside (after MD) | Glu50 (4.34); Lys131 (4.87); Met125 (3.99, 5.0); Lys71 (4.46); Cys183 (3.54); Ser170 (3.51) | Val56 (4.87); Leu173 (6.21); Cys183 (7.25) |
| Aloe emodin 8-glucoside | Asp123 (4.72, 4.21, 4.47); Gln122 (4.28); Asp184 (3.57) | Tyr53 (6.52); Cys183 (6.48); Val56 (4.68); Lys71 (5.33) |
| Pulmatin (chrysophanol-8-0-glucoside) | Asp123 (4.67, 4.26); Gln122 (4.31); Asp184 (3.79) | Tyr53 (6.57, 6.41); Val56 (4.39); Lys71 (5.03) |
| Rhodoptilometrin | Asp184 (4.09); Cys183 (4.66); Met125 (4.08); Leu124 (4.11); Gln122 (4.48) | Lys71 (5.09); Cys183 (5.07); Ile48 (4.57); Ala69 (6.03); Val56 (5.01); Leu173 (5.42) |
| Hypericin | Asp128 (4.47); Glu50 (3.70) | Tyr130 (6.71, 3.83); Tyr53 (5.73); Val56 (6.28) |
|
| Ulixertinib (before MD) | Asn171 (3.61); ser170 (4.07); Asp128 (4.11, 4.32) | Tyr53 (6.4) |
| Ulixertinib (after MD) | Lys168 (4.36); Lys131 (4.95) | Tyr130 (4.46); Lys168 (6.71) |
|
