Binding information for 1jzs_ligand_3_50.mol2(FDBF03864)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jzs_ligand_3_50.mol2 | 1jzs | 0.782609 | -6.22 | C(=O)(OCC)C=C(C)C | 9 |
Structure and binding mode of 1jzs_ligand_3_50.mol2(FDBF03864)
Important binding residues for 1jzs_ligand_3_50.mol2(FDBF03864)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jzs | HIS54 | -1.09 | 0.20 | -0.89 | 0.38 | -0.50 |
| 1jzs | VAL55 | -0.88 | 0.15 | -0.73 | 0.36 | -0.37 |
| 1jzs | GLY56 | -0.69 | -0.28 | -0.97 | 0.46 | -0.51 |
| 1jzs | LEU583 | -1.57 | -1.78 | -3.35 | 1.02 | -2.34 |
| 1jzs | ILE584 | -1.29 | -2.23 | -3.52 | 1.16 | -2.35 |
| 1jzs | MET592 | -0.78 | -0.14 | -0.92 | 0.30 | -0.62 |
