Binding information for 1xdg_ligand_2_42.mol2(FDBF00148)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xdg_ligand_2_42.mol2 | 1xdg | 0.84 | -7.96 | [C@H]1([C@@H]2C(=C[C@@H](C[C@@H]2OC(=O)CC)C)C=C[C@@H]1C)C | 18 |
Structure and binding mode of 1xdg_ligand_2_42.mol2(FDBF00148)
Important binding residues for 1xdg_ligand_2_42.mol2(FDBF00148)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1xdg | LEU132 | -0.92 | -0.00 | -0.92 | -0.05 | -0.98 |
| 1xdg | VAL233 | -0.57 | 0.01 | -0.56 | -0.08 | -0.63 |
| 1xdg | ILE235 | -1.27 | 0.00 | -1.27 | -0.12 | -1.39 |
| 1xdg | TYR257 | -2.66 | -0.02 | -2.68 | 0.88 | -1.80 |
| 1xdg | LYS287 | -0.97 | -3.60 | -4.57 | 4.18 | -0.38 |
| 1xdg | LEU298 | -1.37 | -0.21 | -1.58 | 0.30 | -1.27 |
| 1xdg | LEU302 | -2.84 | -0.02 | -2.86 | -0.21 | -3.08 |
