Binding information for 4kxm_ligand_frag_3.mol2(FDBF00059)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kxm_ligand_frag_3.mol2 | 4kxm | 1 | -6.20 | C1OC[C@@H]([C@@H]1O)O | 7 |
Structure and binding mode of 4kxm_ligand_frag_3.mol2(FDBF00059)
Important binding residues for 4kxm_ligand_frag_3.mol2(FDBF00059)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kxm | CYS15 | -0.48 | -0.83 | -1.31 | -1.16 | -2.47 |
| 4kxm | GLY16 | -0.48 | -1.45 | -1.93 | 1.04 | -0.89 |
| 4kxm | ILE18 | -1.11 | 0.16 | -0.95 | -0.09 | -1.04 |
| 4kxm | THR43 | -0.31 | -0.37 | -0.68 | 0.11 | -0.56 |
| 4kxm | HIS45 | -0.75 | -1.94 | -2.69 | 1.05 | -1.63 |
| 4kxm | VAL46 | -0.95 | -0.18 | -1.13 | 0.13 | -1.00 |
| 4kxm | GLY89 | -0.56 | -0.23 | -0.79 | 0.27 | -0.51 |
| 4kxm | VAL90 | -0.79 | -0.13 | -0.92 | 0.06 | -0.85 |
| 4kxm | MET119 | -0.85 | -0.49 | -1.34 | 0.30 | -1.04 |
