Binding information for 2qu5_ligand_1_2.mol2(FDBF00358)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qu5_ligand_1_2.mol2 | 2qu5 | 1 | -6.80 | c1(cc2c(cc1)[nH+]c[nH]2)O | 10 |
Structure and binding mode of 2qu5_ligand_1_2.mol2(FDBF00358)
Important binding residues for 2qu5_ligand_1_2.mol2(FDBF00358)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qu5 | VAL848 | -0.62 | 0.05 | -0.57 | -0.24 | -0.80 |
| 2qu5 | ALA866 | -0.73 | -0.25 | -0.98 | 0.15 | -0.83 |
| 2qu5 | VAL867 | -0.41 | 0.33 | -0.08 | -0.24 | -0.32 |
| 2qu5 | LYS868 | -1.77 | 0.82 | -0.95 | -1.59 | -2.54 |
| 2qu5 | LEU889 | -0.36 | 0.28 | -0.08 | -0.26 | -0.34 |
| 2qu5 | VAL899 | -0.67 | -0.45 | -1.12 | 0.16 | -0.96 |
| 2qu5 | VAL914 | -0.44 | 0.04 | -0.4 | -0.04 | -0.44 |
| 2qu5 | ILE915 | -0.14 | -0.16 | -0.3 | -0.01 | -0.31 |
| 2qu5 | THR916 | -1.24 | 0.53 | -0.71 | 0.17 | -0.54 |
| 2qu5 | CYS1045 | -0.91 | -1.80 | -2.71 | 0.78 | -1.93 |
| 2qu5 | ASP1046 | -1.04 | -0.13 | -1.17 | 0.13 | -1.05 |
| 2qu5 | PHE1047 | -0.86 | -0.36 | -1.22 | 0.76 | -0.46 |
