Binding information for 2qu6_ligand_1_0.mol2(FDBF07625)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qu6_ligand_1_0.mol2 | 2qu6 | 0.512821 | -6.58 | Nc1ccc(cc1)Cl | 8 |
Structure and binding mode of 2qu6_ligand_1_0.mol2(FDBF07625)
Important binding residues for 2qu6_ligand_1_0.mol2(FDBF07625)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qu6 | GLU885 | -0.58 | -6.63 | -7.21 | 6.32 | -0.89 |
| 2qu6 | LEU889 | -1.17 | 0.17 | -1 | -0.19 | -1.19 |
| 2qu6 | VAL898 | -0.49 | 0.03 | -0.46 | 0.04 | -0.42 |
| 2qu6 | LEU1019 | -0.48 | 0.78 | 0.3 | -0.73 | -0.43 |
| 2qu6 | HIS1026 | -0.52 | -0.44 | -0.96 | 0.60 | -0.36 |
| 2qu6 | ILE1044 | -0.69 | -0.66 | -1.35 | 0.40 | -0.96 |
| 2qu6 | CYS1045 | -0.78 | -0.28 | -1.06 | 0.18 | -0.89 |
| 2qu6 | ASP1046 | -1.61 | 1.13 | -0.48 | -0.26 | -0.74 |
