Binding information for 1cqp_ligand_frag_0.mol2(FDBF00147)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1cqp_ligand_frag_0.mol2 | 1cqp | 0.835821 | -7.32 | [C@@H]1(C[C@H](C=C2C=C[C@@H](C[C@@H]12)C)C)OC=O | 15 |
Structure and binding mode of 1cqp_ligand_frag_0.mol2(FDBF00147)
Important binding residues for 1cqp_ligand_frag_0.mol2(FDBF00147)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1cqp | LEU132 | -0.88 | -0.01 | -0.89 | 0.01 | -0.88 |
| 1cqp | VAL157 | -0.51 | 0.50 | -0.01 | -0.31 | -0.32 |
| 1cqp | ILE235 | -0.82 | 0.01 | -0.81 | -0.15 | -0.96 |
| 1cqp | TYR257 | -2.09 | -0.20 | -2.29 | 0.58 | -1.70 |
| 1cqp | LYS287 | -0.73 | -3.67 | -4.4 | 3.87 | -0.52 |
| 1cqp | LEU298 | -0.76 | -0.11 | -0.87 | 0.14 | -0.73 |
| 1cqp | LEU302 | -2.09 | 0.02 | -2.07 | -0.19 | -2.26 |
