Binding information for 1xdg_ligand_frag_8.mol2(FDBF00147)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xdg_ligand_frag_8.mol2 | 1xdg | 0.835821 | -7.34 | C1[C@@H]2C(=C[C@@H](C[C@@H]2OC=O)C)C=C[C@@H]1C | 15 |
Structure and binding mode of 1xdg_ligand_frag_8.mol2(FDBF00147)
Important binding residues for 1xdg_ligand_frag_8.mol2(FDBF00147)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1xdg | LEU132 | -0.93 | 0.00 | -0.93 | -0.06 | -0.99 |
| 1xdg | VAL233 | -0.52 | 0.02 | -0.5 | -0.09 | -0.60 |
| 1xdg | ILE235 | -1.23 | 0.01 | -1.22 | -0.13 | -1.35 |
| 1xdg | TYR257 | -2.21 | -0.04 | -2.25 | 0.54 | -1.70 |
| 1xdg | LYS287 | -0.71 | -3.42 | -4.13 | 3.44 | -0.68 |
| 1xdg | LEU298 | -0.79 | -0.10 | -0.89 | 0.12 | -0.78 |
| 1xdg | LEU302 | -2.11 | -0.03 | -2.14 | -0.25 | -2.39 |
