Binding information for 1qhr_ligand_3_3.mol2(FDBF01753)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qhr_ligand_3_3.mol2 | 1qhr | 0.952381 | -6.66 | C(C)[C@H]([C@H]1CCC[C@@H]1O)C=O | 11 |
Structure and binding mode of 1qhr_ligand_3_3.mol2(FDBF01753)
Important binding residues for 1qhr_ligand_3_3.mol2(FDBF01753)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qhr | HIS57 | -1.01 | -3.96 | -4.97 | 3.27 | -1.71 |
| 1qhr | CYS191 | -0.93 | -0.04 | -0.97 | -0.07 | -1.04 |
| 1qhr | GLU192 | -2.01 | -1.13 | -3.14 | 1.27 | -1.87 |
| 1qhr | GLY193 | 0.51 | -2.06 | -1.55 | 1.09 | -0.46 |
| 1qhr | ASP194 | -0.83 | 0.22 | -0.61 | 0.08 | -0.53 |
| 1qhr | TRP215 | -0.63 | 0.07 | -0.56 | 0.14 | -0.42 |
