Binding information for 1tka_ligand_2_7.mol2(FDBF00111)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tka_ligand_2_7.mol2 | 1tka | 1 | -6.22 | Cc1sc[n+](c1C)C | 8 |
Structure and binding mode of 1tka_ligand_2_7.mol2(FDBF00111)
Important binding residues for 1tka_ligand_2_7.mol2(FDBF00111)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1tka | HIS69 | -0.81 | -1.95 | -2.76 | 1.76 | -1.00 |
| 1tka | LEU118 | -1.33 | 1.15 | -0.18 | -1.04 | -1.22 |
| 1tka | ASP157 | -0.07 | -15.54 | -15.61 | 15.29 | -0.32 |
| 1tka | ILE191 | -0.88 | 2.12 | 1.24 | -2.33 | -1.09 |
| 1tka | LEU383 | -0.79 | 0.23 | -0.56 | -0.15 | -0.72 |
| 1tka | ILE416 | -0.92 | 1.02 | 0.1 | -1.01 | -0.91 |
| 1tka | PHE442 | -0.26 | -14.51 | -14.77 | 14.37 | -0.41 |
