Binding information for 4kxl_ligand_1_0.mol2(FDBF07402)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kxl_ligand_1_0.mol2 | 4kxl | 1 | -5.71 | [NH3+]C1CCCC1 | 6 |
Structure and binding mode of 4kxl_ligand_1_0.mol2(FDBF07402)
Important binding residues for 4kxl_ligand_1_0.mol2(FDBF07402)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kxl | ILE18 | -0.58 | 1.83 | 1.25 | -1.69 | -0.44 |
| 4kxl | ASP62 | -0.21 | -44.01 | -44.22 | 43.84 | -0.38 |
| 4kxl | ILE65 | -0.63 | 1.69 | 1.06 | -1.58 | -0.53 |
| 4kxl | ALA118 | -0.47 | 2.02 | 1.55 | -1.86 | -0.31 |
