Binding information for 4nie_ligand_4_120.mol2(FDBF00388)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nie_ligand_4_120.mol2 | 4nie | 0.676471 | -6.73 | C[NH+](Cc1ccccc1)C | 10 |
Structure and binding mode of 4nie_ligand_4_120.mol2(FDBF00388)
Important binding residues for 4nie_ligand_4_120.mol2(FDBF00388)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nie | TRP317 | -1.07 | -2.65 | -3.72 | 3.05 | -0.68 |
| 4nie | CYS320 | -1.49 | -0.49 | -1.98 | 0.50 | -1.48 |
| 4nie | ALA321 | -0.54 | -0.43 | -0.97 | 0.49 | -0.48 |
| 4nie | LEU324 | -0.91 | 1.37 | 0.46 | -1.34 | -0.88 |
| 4nie | MET358 | -0.30 | -15.87 | -16.17 | 15.81 | -0.36 |
| 4nie | MET365 | -0.29 | -1.20 | -1.49 | 1.05 | -0.45 |
| 4nie | LEU391 | -0.72 | -14.95 | -15.67 | 15.06 | -0.62 |
| 4nie | ILE397 | -0.65 | -19.09 | -19.74 | 18.98 | -0.75 |
