Binding information for 1tka_ligand_4_35.mol2(FDBF00112)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tka_ligand_4_35.mol2 | 1tka | 1 | -6.17 | OCCc1sc[n+](c1C)C | 10 |
Structure and binding mode of 1tka_ligand_4_35.mol2(FDBF00112)
Important binding residues for 1tka_ligand_4_35.mol2(FDBF00112)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1tka | HIS69 | -1.01 | -2.43 | -3.44 | 2.07 | -1.37 |
| 1tka | LEU118 | -1.52 | 1.14 | -0.38 | -1.04 | -1.41 |
| 1tka | ASP157 | -0.24 | -15.03 | -15.27 | 14.72 | -0.55 |
| 1tka | GLY158 | -0.51 | 1.32 | 0.81 | -1.16 | -0.35 |
| 1tka | ILE191 | -1.16 | 2.25 | 1.09 | -2.41 | -1.32 |
| 1tka | LEU383 | -0.80 | 0.23 | -0.57 | -0.16 | -0.73 |
| 1tka | ILE416 | -1.14 | 1.05 | -0.09 | -1.05 | -1.13 |
| 1tka | PHE442 | -0.27 | -14.45 | -14.72 | 14.32 | -0.39 |
