Binding information for 2qu5_ligand_1_0.mol2(FDBF00870)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qu5_ligand_1_0.mol2 | 2qu5 | 1 | -6.82 | C(=O)(NC)c1ncccc1 | 10 |
Structure and binding mode of 2qu5_ligand_1_0.mol2(FDBF00870)
Important binding residues for 2qu5_ligand_1_0.mol2(FDBF00870)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qu5 | LEU840 | -1.57 | 0.36 | -1.21 | -0.44 | -1.65 |
| 2qu5 | VAL848 | -0.41 | 0.27 | -0.14 | -0.31 | -0.45 |
| 2qu5 | ALA866 | -0.69 | -0.02 | -0.71 | 0.01 | -0.70 |
| 2qu5 | VAL899 | -0.38 | 0.17 | -0.21 | -0.16 | -0.36 |
| 2qu5 | GLU917 | -0.51 | -2.29 | -2.8 | 2.38 | -0.42 |
| 2qu5 | PHE918 | -2.11 | -0.46 | -2.57 | 0.81 | -1.76 |
| 2qu5 | CYS919 | -0.40 | -2.61 | -3.01 | 1.96 | -1.04 |
| 2qu5 | GLY922 | -0.80 | -0.62 | -1.42 | 0.57 | -0.84 |
| 2qu5 | LEU1035 | -1.21 | -0.73 | -1.94 | 0.92 | -1.02 |
| 2qu5 | PHE1047 | -0.97 | -0.50 | -1.47 | 0.65 | -0.82 |
