Binding information for 1qhr_ligand_2_8.mol2(FDBF01757)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qhr_ligand_2_8.mol2 | 1qhr | 0.666667 | -6.38 | C[C@H]([C@H]1CCC[C@@H]1O)C=O | 10 |
Structure and binding mode of 1qhr_ligand_2_8.mol2(FDBF01757)
Important binding residues for 1qhr_ligand_2_8.mol2(FDBF01757)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qhr | HIS57 | -0.98 | -3.93 | -4.91 | 3.13 | -1.78 |
| 1qhr | CYS191 | -0.71 | 0.05 | -0.66 | -0.11 | -0.77 |
| 1qhr | GLU192 | -1.88 | -1.32 | -3.2 | 1.41 | -1.78 |
| 1qhr | GLY193 | 0.33 | -1.99 | -1.66 | 0.99 | -0.67 |
| 1qhr | ASP194 | -0.66 | 0.19 | -0.47 | 0.05 | -0.43 |
