Binding information for 4nie_ligand_4_121.mol2(FDBF00388)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nie_ligand_4_121.mol2 | 4nie | 0.676471 | -6.45 | C[NH+](C)Cc1ccccc1 | 10 |
Structure and binding mode of 4nie_ligand_4_121.mol2(FDBF00388)
Important binding residues for 4nie_ligand_4_121.mol2(FDBF00388)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nie | CYS320 | -0.79 | -0.37 | -1.16 | 0.64 | -0.52 |
| 4nie | HIS323 | -0.57 | 1.00 | 0.43 | -0.84 | -0.41 |
| 4nie | LEU324 | -0.47 | 0.91 | 0.44 | -1.04 | -0.60 |
| 4nie | MET365 | -0.57 | -1.09 | -1.66 | 1.03 | -0.63 |
| 4nie | PHE388 | -1.03 | -16.66 | -17.69 | 16.91 | -0.78 |
| 4nie | ILE397 | -0.50 | -19.17 | -19.67 | 19.06 | -0.60 |
