Binding information for 1t7r_ligand.mol2(FDBF01753)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1t7r_ligand.mol2 | 1t7r | 0.863636 | -10.14 | C1CC(=O)C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1O)C | 22 |
Structure and binding mode of 1t7r_ligand.mol2(FDBF01753)
Important binding residues for 1t7r_ligand.mol2(FDBF01753)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1t7r | LEU701 | -0.98 | -0.45 | -1.43 | 0.61 | -0.81 |
| 1t7r | LEU704 | -2.59 | -0.10 | -2.69 | 0.50 | -2.20 |
| 1t7r | ASN705 | -0.92 | -4.52 | -5.44 | 4.26 | -1.18 |
| 1t7r | LEU707 | -1.49 | 0.13 | -1.36 | -0.49 | -1.85 |
| 1t7r | GLY708 | -0.99 | 0.23 | -0.76 | -0.42 | -1.18 |
| 1t7r | MET742 | -1.54 | -0.41 | -1.95 | 0.84 | -1.11 |
| 1t7r | MET745 | -1.93 | 0.65 | -1.28 | -0.06 | -1.33 |
| 1t7r | VAL746 | -1.13 | 0.22 | -0.91 | -0.39 | -1.30 |
| 1t7r | MET749 | -1.12 | -0.32 | -1.44 | 0.14 | -1.29 |
| 1t7r | ARG752 | -0.30 | -5.24 | -5.54 | 4.95 | -0.60 |
| 1t7r | PHE764 | -1.73 | 0.43 | -1.3 | -0.15 | -1.46 |
| 1t7r | LEU873 | -1.62 | 0.26 | -1.36 | -0.31 | -1.67 |
| 1t7r | PHE876 | -0.70 | 0.11 | -0.59 | -0.07 | -0.66 |
| 1t7r | THR877 | -0.41 | -3.53 | -3.94 | 3.48 | -0.46 |
| 1t7r | LEU880 | -0.45 | -0.29 | -0.74 | -0.05 | -0.79 |
