Binding information for 4jr3_ligand_2_20.mol2(FDBF04961)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jr3_ligand_2_20.mol2 | 4jr3 | 0.884615 | -6.64 | c1(ccccc1)CCO | 9 |
Structure and binding mode of 4jr3_ligand_2_20.mol2(FDBF04961)
Important binding residues for 4jr3_ligand_2_20.mol2(FDBF04961)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jr3 | VAL702 | -0.83 | 0.07 | -0.76 | -0.18 | -0.94 |
| 4jr3 | ALA719 | -0.74 | 0.13 | -0.61 | 0.02 | -0.59 |
| 4jr3 | ILE720 | -0.41 | 0.00 | -0.41 | 0.01 | -0.40 |
| 4jr3 | LYS721 | -1.86 | -2.62 | -4.48 | 2.16 | -2.31 |
| 4jr3 | MET742 | -0.47 | 0.16 | -0.31 | -0.00 | -0.31 |
| 4jr3 | LEU764 | -0.87 | -0.16 | -1.03 | 0.23 | -0.80 |
| 4jr3 | ILE765 | -0.26 | -0.04 | -0.3 | -0.05 | -0.36 |
| 4jr3 | LEU820 | -0.38 | -0.01 | -0.39 | -0.06 | -0.45 |
