Binding information for 1qpl_ligand_3_55.mol2(FDBF02172)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qpl_ligand_3_55.mol2 | 1qpl | 0.851852 | -5.47 | C1C[C@H]([C@@H](CC1)O[C@H]1CC[C@@H]2[C@H](C1)CC[N@@H+]2C)OC | 19 |
Structure and binding mode of 1qpl_ligand_3_55.mol2(FDBF02172)
Important binding residues for 1qpl_ligand_3_55.mol2(FDBF02172)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qpl | ILE56 | -0.68 | 0.09 | -0.59 | -0.10 | -0.69 |
| 1qpl | TYR82 | -1.23 | -0.21 | -1.44 | 0.65 | -0.78 |
