Binding information for 4jq8_ligand_2_44.mol2(FDBF04961)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jq8_ligand_2_44.mol2 | 4jq8 | 0.884615 | -6.69 | C(O)Cc1ccccc1 | 9 |
Structure and binding mode of 4jq8_ligand_2_44.mol2(FDBF04961)
Important binding residues for 4jq8_ligand_2_44.mol2(FDBF04961)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jq8 | VAL702 | -0.98 | 0.01 | -0.97 | -0.14 | -1.10 |
| 4jq8 | ALA719 | -0.77 | 0.06 | -0.71 | 0.22 | -0.49 |
| 4jq8 | ILE720 | -0.49 | 0.04 | -0.45 | -0.12 | -0.57 |
| 4jq8 | LYS721 | -1.70 | 0.35 | -1.35 | -0.23 | -1.58 |
| 4jq8 | MET742 | -0.49 | -0.56 | -1.05 | 0.67 | -0.38 |
| 4jq8 | LEU764 | -0.89 | -0.06 | -0.95 | 0.09 | -0.86 |
| 4jq8 | ILE765 | -0.35 | -0.10 | -0.45 | 0.01 | -0.44 |
| 4jq8 | LEU820 | -0.39 | -0.11 | -0.5 | 0.01 | -0.48 |
