Binding information for 1kz8_ligand_3_36.mol2(FDBF02873)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1kz8_ligand_3_36.mol2 | 1kz8 | 0.857143 | -6.46 | c1cc(ccc1)Nc1ncnc2c1cc(cc2)O | 18 |
Structure and binding mode of 1kz8_ligand_3_36.mol2(FDBF02873)
Important binding residues for 1kz8_ligand_3_36.mol2(FDBF02873)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1kz8 | ILE53 | -0.28 | 0.11 | -0.17 | -0.16 | -0.32 |
| 1kz8 | HIS55 | -2.10 | 0.34 | -1.76 | 0.27 | -1.49 |
| 1kz8 | LEU56 | -1.98 | 0.05 | -1.93 | -0.12 | -2.05 |
| 1kz8 | VAL70 | -1.16 | -1.03 | -2.19 | 1.68 | -0.52 |
| 1kz8 | LEU76 | -0.43 | 0.16 | -0.27 | -0.22 | -0.48 |
