Binding information for 4l8m_ligand_3_48.mol2(FDBF03278)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4l8m_ligand_3_48.mol2 | 4l8m | 0.707692 | -8.65 | Nc1ccc(F)c(NC(=O)c2ccccc2)c1 | 17 |
Structure and binding mode of 4l8m_ligand_3_48.mol2(FDBF03278)
Important binding residues for 4l8m_ligand_3_48.mol2(FDBF03278)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4l8m | VAL38 | -0.68 | 0.07 | -0.61 | -0.12 | -0.74 |
| 4l8m | ALA51 | -0.34 | 0.14 | -0.2 | -0.13 | -0.33 |
| 4l8m | GLU71 | -1.75 | -6.35 | -8.1 | 4.49 | -3.61 |
| 4l8m | LEU74 | -0.70 | 0.29 | -0.41 | -0.24 | -0.66 |
| 4l8m | LEU75 | -1.49 | -0.01 | -1.5 | -0.03 | -1.53 |
| 4l8m | ILE84 | -0.45 | -0.89 | -1.34 | 0.47 | -0.87 |
| 4l8m | LEU104 | -0.90 | -0.46 | -1.36 | 0.24 | -1.12 |
| 4l8m | LEU167 | -1.63 | -1.72 | -3.35 | 0.86 | -2.48 |
| 4l8m | ASP168 | -1.46 | -1.87 | -3.33 | 2.02 | -1.31 |
| 4l8m | PHE169 | -1.66 | -1.93 | -3.59 | 1.59 | -2.00 |
