Binding information for 4j4n_ligand_3_0.mol2(FDBF06529)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4j4n_ligand_3_0.mol2 | 4j4n | 0.8 | -6.47 | O=C(Nc1ccccc1CC)C | 12 |
Structure and binding mode of 4j4n_ligand_3_0.mol2(FDBF06529)
Important binding residues for 4j4n_ligand_3_0.mol2(FDBF06529)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4j4n | PHE65 | -0.83 | 0.05 | -0.78 | 0.21 | -0.58 |
| 4j4n | VAL74 | -0.90 | -1.95 | -2.85 | 0.71 | -2.13 |
| 4j4n | ILE75 | -1.32 | -0.78 | -2.1 | 0.26 | -1.84 |
| 4j4n | TRP78 | -1.43 | -1.48 | -2.91 | 1.89 | -1.01 |
