Binding information for 1xkk_ligand_1_4.mol2(FDBF02867)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xkk_ligand_1_4.mol2 | 1xkk | 1 | -7.49 | c1(ccc2ncncc2c1)c1ccco1 | 15 |
Structure and binding mode of 1xkk_ligand_1_4.mol2(FDBF02867)
Important binding residues for 1xkk_ligand_1_4.mol2(FDBF02867)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1xkk | LEU718 | -2.10 | -0.47 | -2.57 | 0.47 | -2.10 |
| 1xkk | VAL726 | -0.82 | -0.03 | -0.85 | -0.09 | -0.95 |
| 1xkk | ALA743 | -0.83 | -0.06 | -0.89 | -0.01 | -0.90 |
| 1xkk | THR790 | -0.56 | 0.05 | -0.51 | 0.02 | -0.49 |
| 1xkk | LEU792 | -1.25 | -1.02 | -2.27 | 0.29 | -1.97 |
| 1xkk | MET793 | -1.02 | -2.94 | -3.96 | 1.62 | -2.34 |
| 1xkk | CYS797 | -0.80 | -0.22 | -1.02 | 0.27 | -0.75 |
| 1xkk | LEU844 | -1.43 | -0.15 | -1.58 | -0.01 | -1.58 |
| 1xkk | MET1002 | -0.52 | -0.10 | -0.62 | 0.29 | -0.33 |
