Binding information for 1cqp_ligand_1_0.mol2(FDBF00157)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1cqp_ligand_1_0.mol2 | 1cqp | 0.835821 | -7.48 | C[C@H]1[C@H](C=CC2=C[C@@H](C[C@@H]([C@H]12)OC=O)C)C | 16 |
Structure and binding mode of 1cqp_ligand_1_0.mol2(FDBF00157)
Important binding residues for 1cqp_ligand_1_0.mol2(FDBF00157)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1cqp | LEU132 | -0.84 | -0.01 | -0.85 | 0.01 | -0.84 |
| 1cqp | VAL157 | -0.51 | 0.45 | -0.06 | -0.27 | -0.33 |
| 1cqp | ILE235 | -0.85 | 0.00 | -0.85 | -0.14 | -0.99 |
| 1cqp | TYR257 | -2.45 | -0.22 | -2.67 | 0.84 | -1.83 |
| 1cqp | LYS287 | -0.74 | -3.66 | -4.4 | 3.91 | -0.49 |
| 1cqp | LEU298 | -0.75 | -0.11 | -0.86 | 0.15 | -0.72 |
| 1cqp | LEU302 | -2.14 | 0.01 | -2.13 | -0.19 | -2.31 |
