Binding information for 1qhr_ligand_1_5.mol2(FDBF01749)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qhr_ligand_1_5.mol2 | 1qhr | 0.666667 | -6.03 | [C@@H]1(CCC[C@@H]1O)CC=O | 9 |
Structure and binding mode of 1qhr_ligand_1_5.mol2(FDBF01749)
Important binding residues for 1qhr_ligand_1_5.mol2(FDBF01749)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qhr | HIS57 | -0.93 | -3.85 | -4.78 | 3.07 | -1.72 |
| 1qhr | CYS191 | -0.52 | 0.08 | -0.44 | -0.10 | -0.54 |
| 1qhr | GLU192 | -1.69 | -1.41 | -3.1 | 1.47 | -1.62 |
| 1qhr | GLY193 | 0.26 | -1.95 | -1.69 | 0.90 | -0.79 |
| 1qhr | ASP194 | -0.60 | 0.22 | -0.38 | -0.01 | -0.39 |
