Binding information for 2qu2_ligand_1_1.mol2(FDBF04390)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qu2_ligand_1_1.mol2 | 2qu2 | 0.707692 | -6.78 | c1(ccccc1)[C@H]1CCC[NH2+]1 | 11 |
Structure and binding mode of 2qu2_ligand_1_1.mol2(FDBF04390)
Important binding residues for 2qu2_ligand_1_1.mol2(FDBF04390)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qu2 | LEU92 | -0.61 | -0.06 | -0.67 | 0.12 | -0.56 |
| 2qu2 | PHE170 | -1.35 | -0.54 | -1.89 | 1.09 | -0.81 |
| 2qu2 | ILE172 | -0.45 | 0.00 | -0.45 | 0.09 | -0.36 |
| 2qu2 | ILE180 | -0.76 | -0.02 | -0.78 | -0.10 | -0.89 |
