Binding information for 4kxm_ligand_1_2.mol2(FDBF00053)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kxm_ligand_1_2.mol2 | 4kxm | 1 | -6.65 | C[C@H]1OC[C@@H]([C@@H]1O)O | 8 |
Structure and binding mode of 4kxm_ligand_1_2.mol2(FDBF00053)
Important binding residues for 4kxm_ligand_1_2.mol2(FDBF00053)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kxm | CYS15 | -0.50 | -0.87 | -1.37 | -1.14 | -2.51 |
| 4kxm | GLY16 | -0.50 | -1.37 | -1.87 | 1.19 | -0.68 |
| 4kxm | ILE18 | -1.52 | 0.19 | -1.33 | 0.24 | -1.09 |
| 4kxm | THR43 | -0.31 | -0.37 | -0.68 | 0.11 | -0.57 |
| 4kxm | HIS45 | -0.76 | -1.98 | -2.74 | 1.08 | -1.66 |
| 4kxm | VAL46 | -1.00 | -0.19 | -1.19 | 0.14 | -1.05 |
| 4kxm | GLY89 | -0.74 | -0.25 | -0.99 | 0.34 | -0.65 |
| 4kxm | VAL90 | -1.02 | -0.12 | -1.14 | 0.13 | -1.01 |
| 4kxm | MET119 | -0.93 | -0.51 | -1.44 | 0.32 | -1.11 |
