Binding information for 1qvu_ligand.mol2(FDBF00570)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qvu_ligand.mol2 | 1qvu | 0.964286 | -7.89 | c1cc(cc2nc3cc(ccc3cc12)N)N | 17 |
Structure and binding mode of 1qvu_ligand.mol2(FDBF00570)
Important binding residues for 1qvu_ligand.mol2(FDBF00570)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qvu | LEU54 | -1.26 | -0.70 | -1.96 | 0.58 | -1.37 |
| 1qvu | GLU57 | -1.16 | -0.11 | -1.27 | 0.58 | -0.69 |
| 1qvu | TRP61 | -1.50 | 0.79 | -0.71 | -0.17 | -0.89 |
| 1qvu | GLU90 | -0.68 | -0.36 | -1.04 | 0.27 | -0.77 |
| 1qvu | TYR93 | -2.89 | 1.02 | -1.87 | -0.14 | -2.00 |
| 1qvu | GLN96 | -0.60 | 0.34 | -0.26 | -0.06 | -0.31 |
| 1qvu | ILE99 | -0.97 | -1.39 | -2.36 | 1.44 | -0.93 |
