Binding information for 1xkk_ligand_3_110.mol2(FDBF02873)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xkk_ligand_3_110.mol2 | 1xkk | 1 | -8.68 | c1ccc2ncnc(c2c1)Nc1ccc(c(Cl)c1)O | 19 |
Structure and binding mode of 1xkk_ligand_3_110.mol2(FDBF02873)
Important binding residues for 1xkk_ligand_3_110.mol2(FDBF02873)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1xkk | LEU718 | -1.14 | 0.01 | -1.13 | -0.03 | -1.16 |
| 1xkk | VAL726 | -1.58 | -0.15 | -1.73 | 0.02 | -1.71 |
| 1xkk | ALA743 | -1.53 | 0.35 | -1.18 | -0.16 | -1.35 |
| 1xkk | ILE744 | -0.54 | -0.33 | -0.87 | 0.21 | -0.66 |
| 1xkk | LYS745 | -2.03 | 0.65 | -1.38 | -0.48 | -1.86 |
| 1xkk | LEU777 | -0.34 | -0.16 | -0.5 | 0.14 | -0.36 |
| 1xkk | LEU788 | -0.86 | 0.06 | -0.8 | -0.19 | -0.98 |
| 1xkk | ILE789 | -0.47 | -0.00 | -0.47 | -0.04 | -0.51 |
| 1xkk | THR790 | -1.58 | -0.06 | -1.64 | 0.10 | -1.54 |
| 1xkk | LEU792 | -1.27 | -1.09 | -2.36 | 0.27 | -2.08 |
| 1xkk | MET793 | -1.06 | -2.98 | -4.04 | 1.62 | -2.42 |
| 1xkk | CYS797 | -0.32 | 0.08 | -0.24 | -0.08 | -0.32 |
| 1xkk | LEU844 | -1.65 | -0.19 | -1.84 | 0.01 | -1.83 |
