Binding information for 1xdg_ligand_1_8.mol2(FDBF00148)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xdg_ligand_1_8.mol2 | 1xdg | 0.84 | -7.79 | C1[C@@H]2C(=C[C@@H](C[C@@H]2OC(=O)CC)C)C=C[C@@H]1C | 17 |
Structure and binding mode of 1xdg_ligand_1_8.mol2(FDBF00148)
Important binding residues for 1xdg_ligand_1_8.mol2(FDBF00148)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1xdg | LEU132 | -0.93 | -0.00 | -0.93 | -0.05 | -0.99 |
| 1xdg | VAL233 | -0.53 | 0.01 | -0.52 | -0.08 | -0.60 |
| 1xdg | ILE235 | -1.24 | 0.01 | -1.23 | -0.12 | -1.36 |
| 1xdg | TYR257 | -2.26 | -0.02 | -2.28 | 0.50 | -1.77 |
| 1xdg | LYS287 | -0.95 | -3.61 | -4.56 | 4.15 | -0.41 |
| 1xdg | LEU298 | -1.36 | -0.21 | -1.57 | 0.30 | -1.27 |
| 1xdg | LEU302 | -2.80 | -0.02 | -2.82 | -0.22 | -3.04 |
