Binding information for 1kz8_ligand_3_38.mol2(FDBF01206)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1kz8_ligand_3_38.mol2 | 1kz8 | 0.917808 | -6.45 | c1cc(ccc1)Nc1ncnc2c1ccc(O)c2 | 18 |
Structure and binding mode of 1kz8_ligand_3_38.mol2(FDBF01206)
Important binding residues for 1kz8_ligand_3_38.mol2(FDBF01206)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1kz8 | HIS55 | -2.09 | 0.48 | -1.61 | 0.13 | -1.48 |
| 1kz8 | LEU56 | -1.92 | 0.06 | -1.86 | -0.11 | -1.97 |
| 1kz8 | VAL70 | -1.21 | -1.36 | -2.57 | 1.93 | -0.64 |
| 1kz8 | LEU76 | -0.54 | 0.22 | -0.32 | -0.26 | -0.58 |
