Binding information for 4mlx_ligand.mol2(FDBF06806)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mlx_ligand.mol2 | 4mlx | 0.551282 | -6.64 | SC1=C[C@@H](OCC1=O)C | 10 |
Structure and binding mode of 4mlx_ligand.mol2(FDBF06806)
Important binding residues for 4mlx_ligand.mol2(FDBF06806)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mlx | HIS96 | -0.59 | 0.69 | 0.1 | -0.72 | -0.62 |
| 4mlx | GLU106 | -0.13 | 2.87 | 2.74 | -4.73 | -1.99 |
| 4mlx | HIS119 | -0.48 | 1.91 | 1.43 | -6.13 | -4.71 |
| 4mlx | VAL121 | -1.04 | 0.37 | -0.67 | -0.26 | -0.92 |
| 4mlx | LEU198 | -1.06 | 0.02 | -1.04 | 0.65 | -0.39 |
| 4mlx | THR199 | -0.86 | 0.74 | -0.12 | -0.71 | -0.82 |
| 4mlx | TRP209 | -0.39 | -0.58 | -0.97 | 0.60 | -0.37 |
