Binding information for 4kxl_ligand_frag_3.mol2(FDBF00059)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kxl_ligand_frag_3.mol2 | 4kxl | 1 | -6.21 | C1OC[C@H]([C@H]1O)O | 7 |
Structure and binding mode of 4kxl_ligand_frag_3.mol2(FDBF00059)
Important binding residues for 4kxl_ligand_frag_3.mol2(FDBF00059)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kxl | CYS15 | -0.25 | -1.03 | -1.28 | -1.44 | -2.72 |
| 4kxl | GLY16 | -0.31 | -1.79 | -2.1 | 1.07 | -1.03 |
| 4kxl | ILE18 | -1.01 | 0.17 | -0.84 | -0.07 | -0.91 |
| 4kxl | THR43 | -0.28 | -0.27 | -0.55 | 0.10 | -0.45 |
| 4kxl | VAL46 | -1.00 | -0.23 | -1.23 | 0.01 | -1.23 |
| 4kxl | GLY89 | -0.65 | -0.30 | -0.95 | 0.24 | -0.70 |
| 4kxl | VAL90 | -0.92 | -0.08 | -1 | 0.01 | -0.98 |
| 4kxl | MET119 | -0.85 | -0.52 | -1.37 | 0.32 | -1.06 |
