Binding information for 1qpl_ligand_3_52.mol2(FDBF00748)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qpl_ligand_3_52.mol2 | 1qpl | 0.704545 | -5.69 | [C@@H]1(C[C@H]([C@@H](CC1)O)OC)/C=C/C | 12 |
Structure and binding mode of 1qpl_ligand_3_52.mol2(FDBF00748)
Important binding residues for 1qpl_ligand_3_52.mol2(FDBF00748)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qpl | ILE56 | -0.91 | 0.11 | -0.8 | -0.10 | -0.91 |
| 1qpl | TYR82 | -1.76 | 0.05 | -1.71 | 0.97 | -0.74 |
