Binding information for 1xdd_ligand_2_8.mol2(FDBF00147)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xdd_ligand_2_8.mol2 | 1xdd | 0.756757 | -8.16 | C[C@@H]1[C@H]2[C@H](C[C@H](C=C2C=C[C@@H]1C)C)OC(=O)CC | 18 |
Structure and binding mode of 1xdd_ligand_2_8.mol2(FDBF00147)
Important binding residues for 1xdd_ligand_2_8.mol2(FDBF00147)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1xdd | LEU132 | -0.61 | 0.01 | -0.6 | -0.04 | -0.64 |
| 1xdd | VAL157 | -0.68 | 0.62 | -0.06 | -0.36 | -0.42 |
| 1xdd | VAL233 | -0.51 | 0.01 | -0.5 | -0.12 | -0.62 |
| 1xdd | ILE235 | -1.27 | 0.01 | -1.26 | -0.13 | -1.39 |
| 1xdd | TYR257 | -2.92 | -0.99 | -3.91 | 1.52 | -2.39 |
| 1xdd | LEU298 | -1.10 | -0.16 | -1.26 | 0.25 | -1.01 |
| 1xdd | LEU302 | -2.79 | -0.05 | -2.84 | -0.11 | -2.96 |
| 1xdd | ILE306 | -0.60 | -0.02 | -0.62 | -0.09 | -0.72 |
