Binding information for 2qu5_ligand_2_5.mol2(FDBF00366)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qu5_ligand_2_5.mol2 | 2qu5 | 0.738462 | -7.92 | c1cnccc1Oc1cc2c(cc1)[nH+]c[nH]2 | 16 |
Structure and binding mode of 2qu5_ligand_2_5.mol2(FDBF00366)
Important binding residues for 2qu5_ligand_2_5.mol2(FDBF00366)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qu5 | LEU840 | -0.77 | 0.05 | -0.72 | 0.01 | -0.71 |
| 2qu5 | VAL848 | -0.95 | -0.00 | -0.95 | -0.20 | -1.16 |
| 2qu5 | VAL865 | -0.10 | 0.07 | -0.03 | -0.28 | -0.31 |
| 2qu5 | ALA866 | -1.30 | -0.23 | -1.53 | 0.23 | -1.30 |
| 2qu5 | VAL867 | -0.47 | 0.38 | -0.09 | -0.27 | -0.36 |
| 2qu5 | LYS868 | -1.80 | 1.58 | -0.22 | -2.21 | -2.43 |
| 2qu5 | LEU889 | -0.37 | 0.33 | -0.04 | -0.31 | -0.34 |
| 2qu5 | VAL899 | -1.03 | -0.34 | -1.37 | 0.11 | -1.26 |
| 2qu5 | VAL914 | -0.45 | 0.02 | -0.43 | -0.02 | -0.45 |
| 2qu5 | ILE915 | -0.16 | -0.09 | -0.25 | -0.12 | -0.37 |
| 2qu5 | THR916 | -1.49 | 0.18 | -1.31 | 0.44 | -0.87 |
| 2qu5 | PHE918 | -1.21 | -0.62 | -1.83 | 0.58 | -1.25 |
| 2qu5 | CYS919 | -0.75 | -1.61 | -2.36 | 0.95 | -1.41 |
| 2qu5 | LEU1035 | -1.16 | -2.19 | -3.35 | 2.29 | -1.07 |
| 2qu5 | CYS1045 | -1.06 | -1.58 | -2.64 | 0.76 | -1.89 |
| 2qu5 | ASP1046 | -1.07 | -0.47 | -1.54 | 0.46 | -1.08 |
| 2qu5 | PHE1047 | -1.42 | 0.29 | -1.13 | 0.46 | -0.68 |
