Binding information for 1jqy_ligand_3_46.mol2(FDBF07658)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jqy_ligand_3_46.mol2 | 1jqy | 0.933333 | -5.41 | C(CC)/N=C/O | 6 |
Structure and binding mode of 1jqy_ligand_3_46.mol2(FDBF07658)
Important binding residues for 1jqy_ligand_3_46.mol2(FDBF07658)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jqy | TYR12 | -0.84 | 0.11 | -0.73 | 0.35 | -0.38 |
| 1jqy | ILE58 | -0.61 | 0.13 | -0.48 | 0.02 | -0.46 |
