Binding information for 4nie_ligand_3_81.mol2(FDBF00388)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nie_ligand_3_81.mol2 | 4nie | 0.676471 | -6.61 | [NH2+](Cc1ccccc1)C | 9 |
Structure and binding mode of 4nie_ligand_3_81.mol2(FDBF00388)
Important binding residues for 4nie_ligand_3_81.mol2(FDBF00388)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nie | TRP317 | -1.08 | -2.73 | -3.81 | 3.02 | -0.79 |
| 4nie | CYS320 | -1.47 | -0.48 | -1.95 | 0.47 | -1.47 |
| 4nie | ALA321 | -0.54 | -0.43 | -0.97 | 0.47 | -0.50 |
| 4nie | LEU324 | -0.87 | 1.42 | 0.55 | -1.35 | -0.80 |
| 4nie | MET358 | -0.25 | -15.60 | -15.85 | 15.48 | -0.37 |
| 4nie | PHE388 | -0.38 | -17.22 | -17.6 | 17.17 | -0.42 |
| 4nie | LEU391 | -0.71 | -15.09 | -15.8 | 15.17 | -0.63 |
| 4nie | ILE397 | -0.58 | -18.77 | -19.35 | 18.53 | -0.82 |
