Binding information for 4kxl_ligand_1_3.mol2(FDBF00053)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kxl_ligand_1_3.mol2 | 4kxl | 1 | -6.67 | C[C@H]1OC[C@@H]([C@@H]1O)O | 8 |
Structure and binding mode of 4kxl_ligand_1_3.mol2(FDBF00053)
Important binding residues for 4kxl_ligand_1_3.mol2(FDBF00053)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kxl | CYS15 | -0.27 | -1.07 | -1.34 | -1.44 | -2.78 |
| 4kxl | GLY16 | -0.36 | -1.79 | -2.15 | 1.26 | -0.89 |
| 4kxl | ILE18 | -1.53 | 0.21 | -1.32 | 0.28 | -1.04 |
| 4kxl | THR43 | -0.28 | -0.27 | -0.55 | 0.10 | -0.46 |
| 4kxl | VAL46 | -1.06 | -0.25 | -1.31 | 0.02 | -1.28 |
| 4kxl | GLY89 | -0.83 | -0.28 | -1.11 | 0.30 | -0.81 |
| 4kxl | VAL90 | -1.17 | -0.07 | -1.24 | 0.09 | -1.15 |
| 4kxl | MET119 | -0.92 | -0.52 | -1.44 | 0.32 | -1.13 |
