Binding information for 1tqf_ligand_2_99.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tqf_ligand_2_99.mol2 | 1tqf | 1 | -5.87 | C([NH3+])CC | 4 |
Structure and binding mode of 1tqf_ligand_2_99.mol2(FDBF00025)
Important binding residues for 1tqf_ligand_2_99.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1tqf | GLN73 | -0.56 | -8.57 | -9.13 | 5.66 | -3.47 |
| 1tqf | LYS107 | -0.28 | 11.67 | 11.39 | -11.84 | -0.45 |
| 1tqf | PHE108 | -0.53 | -9.20 | -9.73 | 6.47 | -3.26 |
| 1tqf | PHE109 | -0.19 | -2.10 | -2.29 | 1.91 | -0.38 |
| 1tqf | ILE110 | -0.54 | 0.24 | -0.3 | -0.43 | -0.73 |
| 1tqf | TRP115 | -0.65 | -15.39 | -16.04 | 15.46 | -0.58 |
