Binding information for 4nie_ligand_3_46.mol2(FDBF00388)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nie_ligand_3_46.mol2 | 4nie | 0.676471 | -6.61 | C[NH2+]Cc1ccccc1 | 9 |
Structure and binding mode of 4nie_ligand_3_46.mol2(FDBF00388)
Important binding residues for 4nie_ligand_3_46.mol2(FDBF00388)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nie | TRP317 | -1.07 | -2.70 | -3.77 | 2.97 | -0.79 |
| 4nie | CYS320 | -1.32 | -0.37 | -1.69 | 0.38 | -1.31 |
| 4nie | ALA321 | -0.53 | -0.44 | -0.97 | 0.48 | -0.49 |
| 4nie | LEU324 | -0.87 | 1.40 | 0.53 | -1.33 | -0.80 |
| 4nie | MET358 | -0.29 | -16.02 | -16.31 | 15.90 | -0.41 |
| 4nie | MET365 | -0.26 | -1.24 | -1.5 | 1.02 | -0.49 |
| 4nie | LEU391 | -0.67 | -14.98 | -15.65 | 15.05 | -0.61 |
| 4nie | ILE397 | -0.54 | -19.20 | -19.74 | 18.90 | -0.85 |
