|
| Ligand name | Hydrogen bond (distance Å) | Hydrophobic interaction (distance Å) | Electrostatic (distance Å) |
|
| Ponciretin (before MD) | Asn111 (4.39 classical); Lys107 (4.49 classical) | Ile110 (4.23 alkyl); Lys107 (4.72 alkyl); Phe47 (5.70 pi-alkyl); His45 (7.6 pi-alkyl) | NA |
| Ponciretin (after MD) | Asn111 (4.18 classical); Phe109 (3.93 nonclassical, 4.66 nonclassical) | Lys107 (6.2 alkyl); Phe47 (6.69 pi-alkyl) | NA |
| Chrysophanol (before MD) | Asp32 (4.74 classical; 4.75 classical) | Arg128 (6.39 alkyl); Val69 (6.34 alkyl); Tyr198 (6.07) | NA |
| Chrysophanol (after MD) | Gly34 (4.11 classical) | NA | NA |
| Danthron (before MD) | Asp106 (3.04 classical, 3.27 classical, 4.73 classical); Lys107 (3.44 classical) | Lys107 (4.63 alkyl); Phe47 (6.6 pi-alkyl, His45 (7.29 pi-alkyl) | NA |
| Danthron (after MD) | Asp106 (4.32 classical); Lys107 (4.02 nonclassical) | NA | NA |
| N-p-Coumaroyltyramine (before MD) | Phe108 (3.65 classical); Tyr231 (3.62 classical); Asp228 (4.5 classical); Asp32 (4.22 salt-bridge) | Leu30 (5.62 alkyl); Tyr71 (7.13 pi-alkyl) | Asp228 (5.59 salt bridge); Asp32 (4.72 salt bridge) |
| N-p-Coumaroyltyramine (after MD) | Phe108 (4.86 classical); Asp32 (4.46 nonclassical); Asp228 (4.55 nonclassical) | Trp115 (7.65 pi-alkyl) | Asp32 (4.38 salt bridge); Asp228 (4.12 salt bridge) |
| 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE (Before MD) | Lys107 (4.54 classical); Asp106 (3.45 classical); Ser105 (4.33 classical) | Ile110 (4.31 pi-alkyl, 5.10 pi-alkyl) | NA |
| 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE (after MD) | Ser105 (5.00 classical); Asp106 (3.43 classical) | Lys107 (4.37 pi-alkyl) | Lys107 (4.37 pi-charge) |
|
