Binding information for 2qu2_ligand_1_0.mol2(FDBF04390)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qu2_ligand_1_0.mol2 | 2qu2 | 0.707692 | -6.87 | c1cc(ccc1)[C@@H]1CCC[NH2+]1 | 11 |
Structure and binding mode of 2qu2_ligand_1_0.mol2(FDBF04390)
Important binding residues for 2qu2_ligand_1_0.mol2(FDBF04390)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qu2 | SER97 | -0.63 | -0.19 | -0.82 | 0.27 | -0.55 |
| 2qu2 | VAL131 | -0.88 | -0.01 | -0.89 | -0.14 | -1.03 |
| 2qu2 | TYR133 | -1.10 | 0.57 | -0.53 | 0.15 | -0.38 |
| 2qu2 | TRP138 | -1.52 | -0.30 | -1.82 | 1.11 | -0.70 |
| 2qu2 | PHE170 | -0.65 | -0.40 | -1.05 | 0.59 | -0.46 |
| 2qu2 | ILE180 | -0.49 | 0.07 | -0.42 | -0.17 | -0.59 |
