Binding information for 1qvt_ligand.mol2(FDBF00570)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qvt_ligand.mol2 | 1qvt | 0.964286 | -7.97 | c1cc(cc2nc3cc(ccc3cc12)N)N | 17 |
Structure and binding mode of 1qvt_ligand.mol2(FDBF00570)
Important binding residues for 1qvt_ligand.mol2(FDBF00570)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qvt | LEU54 | -1.21 | -0.65 | -1.86 | 0.53 | -1.33 |
| 1qvt | GLU57 | -1.23 | -0.02 | -1.25 | 0.83 | -0.43 |
| 1qvt | TRP61 | -1.43 | 0.82 | -0.61 | -0.14 | -0.75 |
| 1qvt | GLU90 | -0.42 | 0.41 | -0.01 | -0.41 | -0.42 |
| 1qvt | TYR93 | -3.55 | -0.24 | -3.79 | 1.98 | -1.80 |
| 1qvt | LEU95 | -0.21 | -0.09 | -0.3 | -0.02 | -0.33 |
| 1qvt | ILE99 | -1.08 | -1.81 | -2.89 | 1.74 | -1.15 |
