Binding information for 1cqp_ligand_2_2.mol2(FDBF00148)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1cqp_ligand_2_2.mol2 | 1cqp | 0.84 | -7.94 | C(C)C(=O)O[C@H]1C[C@H](C=C2C=C[C@@H]([C@H](C)[C@@H]12)C)C | 18 |
Structure and binding mode of 1cqp_ligand_2_2.mol2(FDBF00148)
Important binding residues for 1cqp_ligand_2_2.mol2(FDBF00148)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1cqp | LEU132 | -0.85 | -0.01 | -0.86 | 0.02 | -0.84 |
| 1cqp | VAL157 | -0.52 | 0.50 | -0.02 | -0.29 | -0.32 |
| 1cqp | ILE235 | -0.86 | -0.00 | -0.86 | -0.14 | -1.00 |
| 1cqp | TYR257 | -2.50 | -0.17 | -2.67 | 0.78 | -1.89 |
| 1cqp | LEU298 | -1.27 | -0.22 | -1.49 | 0.34 | -1.15 |
| 1cqp | LEU302 | -2.64 | -0.02 | -2.66 | -0.12 | -2.78 |
