Binding information for 1xdg_ligand_2_39.mol2(FDBF00157)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xdg_ligand_2_39.mol2 | 1xdg | 0.835821 | -7.51 | [C@H]1([C@@H]2C(=C[C@@H](C[C@@H]2OC=O)C)C=C[C@@H]1C)CC | 17 |
Structure and binding mode of 1xdg_ligand_2_39.mol2(FDBF00157)
Important binding residues for 1xdg_ligand_2_39.mol2(FDBF00157)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1xdg | LEU132 | -0.92 | 0.00 | -0.92 | -0.06 | -0.98 |
| 1xdg | VAL233 | -0.59 | 0.02 | -0.57 | -0.09 | -0.67 |
| 1xdg | ILE235 | -1.27 | 0.01 | -1.26 | -0.12 | -1.39 |
| 1xdg | TYR257 | -2.81 | -0.07 | -2.88 | 1.20 | -1.67 |
| 1xdg | LYS287 | -0.72 | -3.40 | -4.12 | 3.47 | -0.66 |
| 1xdg | LEU298 | -0.80 | -0.10 | -0.9 | 0.12 | -0.78 |
| 1xdg | LEU302 | -2.18 | -0.03 | -2.21 | -0.25 | -2.46 |
