Binding information for 4jrv_ligand_2_54.mol2(FDBF04961)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jrv_ligand_2_54.mol2 | 4jrv | 0.884615 | -6.69 | C(O)Cc1ccccc1 | 9 |
Structure and binding mode of 4jrv_ligand_2_54.mol2(FDBF04961)
Important binding residues for 4jrv_ligand_2_54.mol2(FDBF04961)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jrv | VAL702 | -0.78 | -0.04 | -0.82 | -0.13 | -0.95 |
| 4jrv | ALA719 | -0.64 | -0.24 | -0.88 | 0.31 | -0.57 |
| 4jrv | ILE720 | -0.38 | 0.03 | -0.35 | -0.10 | -0.45 |
| 4jrv | LYS721 | -2.03 | 0.85 | -1.18 | 0.04 | -1.14 |
| 4jrv | MET742 | -0.54 | -0.58 | -1.12 | 0.77 | -0.35 |
| 4jrv | LEU764 | -0.98 | 0.10 | -0.88 | 0.03 | -0.85 |
| 4jrv | ILE765 | -0.35 | -0.05 | -0.4 | -0.03 | -0.43 |
| 4jrv | THR766 | -0.83 | -0.05 | -0.88 | -0.04 | -0.92 |
| 4jrv | LEU820 | -0.37 | -0.09 | -0.46 | 0.02 | -0.44 |
