Binding information for 4j4n_ligand_2_4.mol2(FDBF05633)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4j4n_ligand_2_4.mol2 | 4j4n | 0.714286 | -6.03 | O=CNc1ccccc1CC | 11 |
Structure and binding mode of 4j4n_ligand_2_4.mol2(FDBF05633)
Important binding residues for 4j4n_ligand_2_4.mol2(FDBF05633)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4j4n | PHE65 | -0.79 | 0.04 | -0.75 | 0.20 | -0.54 |
| 4j4n | VAL74 | -0.82 | -1.86 | -2.68 | 0.62 | -2.06 |
| 4j4n | ILE75 | -0.90 | -0.76 | -1.66 | 0.23 | -1.43 |
| 4j4n | TRP78 | -0.96 | -1.55 | -2.51 | 1.83 | -0.68 |
