Binding information for 4nie_ligand_1_10.mol2(FDBF00322)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nie_ligand_1_10.mol2 | 4nie | 1 | -5.83 | [S](O)(O)CC | 5 |
Structure and binding mode of 4nie_ligand_1_10.mol2(FDBF00322)
Important binding residues for 4nie_ligand_1_10.mol2(FDBF00322)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nie | GLN286 | -1.05 | -2.46 | -3.51 | 2.99 | -0.52 |
| 4nie | LEU287 | -0.86 | 0.31 | -0.55 | 0.10 | -0.45 |
| 4nie | LEU292 | -0.52 | -16.06 | -16.58 | 16.09 | -0.49 |
| 4nie | VAL361 | -0.50 | -1.62 | -2.12 | 1.66 | -0.46 |
| 4nie | MET365 | -0.63 | -0.54 | -1.17 | 0.41 | -0.76 |
| 4nie | ALA368 | -0.35 | 0.90 | 0.55 | -1.08 | -0.54 |
| 4nie | GLU414 | -0.03 | -30.39 | -30.42 | 30.02 | -0.39 |
