| Phyroconstituents docked to DPP-IV; Bioactive ligand has HYBRID Score (--14.51) |
| Compd No. |
Pubchem CId |
HYBRID_score |
FRED Score |
Interacting Residues |
Major Interactions |
| 47 |
284646 |
-7.689908 |
-7.55946 |
Tyr662A, Glu206A, Glu205A |
Hydrogen bond |
| Phe357A |
Hydrophobic |
| 8 |
6549 |
-6.635406 |
-6.814846 |
Tyr662A |
Hydrogen bond |
| 40 |
92138 |
-6.566278 |
-6.800921 |
Tyr662A, Glu205A |
Hydrogen bond |
| 45 |
91457 |
-6.539947 |
-6.594956 |
Tyr662A, Glu205A |
Hydrogen bond |
| 20 |
94221 |
-6.328463 |
-6.694277 |
Tyr662A, Glu205A |
Hydrogen bond |
| Tyr666A |
Hydrophobic |
| 5 |
13166 |
-6.253001 |
-7.696756 |
Tyr662A, Glu206A |
Hydrogen bond |
| Ser630A |
Hydrophobic |
| 21 |
643820 |
-5.999903 |
-5.764823 |
Tyr662A |
Hydrogen bond |
| Phe357A |
Hydrophobic |
| 17 |
8842 |
-5.863444 |
-6.1567 |
Tyr662A, Glu205A |
Hydrogen bond |
| Phe357A |
Hydrophobic |
| 7 |
10975 |
-5.70859 |
-6.477645 |
Glu205A |
Hydrogen bond |
| 4 |
3084331 |
-5.659113 |
-5.829168 |
Glu205A, Glu206A |
Hydrogen bond |
| Phe357A |
Hydrophobic |
| 44 |
519662 |
-5.659113 |
-5.829168 |
Glu206A, Glu205A |
Hydrogen bond |
| Phe357A |
Hydrophobic |
| 42 |
94174 |
-5.616273 |
-5.616273 |
Tyr662A, Glu206A, Glu205A |
Hydrogen bond |
| 12 |
551450 |
-5.354326 |
-6.937231 |
Tyr662A, Glu206A, Glu205A |
Hydrogen bond |
| 11 |
10524983 |
-4.870677 |
-4.896286 |
Tyr662A, Glu206A |
Hydrogen bond |
| Phytoconstituents docked to PPAR-gamma; Bioactive ligand has HYBRID Score (-18.02) |
| 40 |
92138 |
-10.236771 |
-10.405219 |
Ser289A |
Hydrogen bond |
| His449A, Cys285A, Phe282A |
Hydrophobic |
| 45 |
91457 |
-9.405942 |
-8.870893 |
Tyr473A, His449A |
Hydrogen bond |
| Ser289A, Tyr327A, Cys285A |
Hydrophobic |
| 7 |
10975 |
-7.995707 |
-7.924927 |
Tyr473A, His449A |
Hydrogen bond |
| His449A, Cys285A |
Hydrophobic |
| 21 |
643820 |
-7.462873 |
-7.680222 |
Tyr473A, His449A |
Hydrogen bond |
| His449A, Cys285A |
Hydrophobic |
| 17 |
8842 |
-7.419712 |
-8.056846 |
Ser289A |
Hydrogen bond |
| Cys285A, Leu330A |
Hydrophobic |
| 42 |
94174 |
-7.40029 |
-7.656871 |
|
|
| 8 |
6549 |
-7.087233 |
-7.087233 |
His449A |
Hydrogen bond |
| Cys285A |
Hydrophobic |
| 44 |
519662 |
-7.001183 |
-7.001183 |
Tyr473A, His449A |
Hydrogen bond |
| His449A, Cys285A, Ser289A |
Hydrophobic |
| 4 |
3084331 |
-7.001183 |
-7.001183 |
Tyr473A, His449A |
Hydrogen bond |
| His449A, Cys285A, Ser289A |
Hydrophobic |
| 12 |
551450 |
-6.80504 |
-6.795523 |
His449A |
Hydrogen bond |
| His449A, Cys285A |
Hydrophobic |
| 5 |
13166 |
-6.175961 |
-6.407844 |
Ser289A |
Hydrogen bond |
| 47 |
284646 |
-5.996939 |
-6.861071 |
Ser289A, Tyr473A |
|
| Cys285A |
Hydrophobic |
| 20 |
94221 |
-5.449536 |
-5.992487 |
Ser289A |
Hydrogen bond |
| Cys285A |
Hydrophobic |
| Phytoconstituents docked to PTP1B; Bioactive ligand has HYBRID Score (-18.02) |
| 47 |
284646 |
-5.941802 |
-6.128138 |
Asn193A, Glu276A |
Hydrogen bond |
| Phe280A, Leu192A |
Hydrophobic |
|
