Binding information for 1cqp_ligand_1_3.mol2(FDBF00148)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1cqp_ligand_1_3.mol2 | 1cqp | 0.84 | -7.77 | C(C)C(=O)O[C@H]1C[C@H](C=C2C=C[C@@H](C[C@@H]12)C)C | 17 |
Structure and binding mode of 1cqp_ligand_1_3.mol2(FDBF00148)
Important binding residues for 1cqp_ligand_1_3.mol2(FDBF00148)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1cqp | LEU132 | -0.88 | -0.01 | -0.89 | 0.02 | -0.88 |
| 1cqp | VAL157 | -0.52 | 0.51 | -0.01 | -0.30 | -0.31 |
| 1cqp | ILE235 | -0.83 | 0.00 | -0.83 | -0.14 | -0.97 |
| 1cqp | TYR257 | -2.13 | -0.17 | -2.3 | 0.54 | -1.76 |
| 1cqp | LYS287 | -0.88 | -3.93 | -4.81 | 4.50 | -0.31 |
| 1cqp | LEU298 | -1.27 | -0.22 | -1.49 | 0.33 | -1.16 |
| 1cqp | LEU302 | -2.60 | -0.01 | -2.61 | -0.13 | -2.74 |
