Binding information for 1hos_ligand_2_147.mol2(FDBF07594)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1hos_ligand_2_147.mol2 | 1hos | 1 | -5.99 | C(NC(=O)O)C(C)C | 8 |
Structure and binding mode of 1hos_ligand_2_147.mol2(FDBF07594)
Important binding residues for 1hos_ligand_2_147.mol2(FDBF07594)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1hos | ARG8 | -0.15 | -13.78 | -13.93 | 13.38 | -0.54 |
| 1hos | ILE50 | -0.60 | -0.08 | -0.68 | 0.08 | -0.60 |
| 1hos | ALA28 | -0.97 | -4.41 | -5.38 | 2.69 | -2.69 |
| 1hos | ASP29 | -0.90 | 30.00 | 29.1 | -29.67 | -0.57 |
| 1hos | ILE47 | -0.21 | -2.14 | -2.35 | 1.89 | -0.46 |
| 1hos | ILE84 | -0.50 | -0.40 | -0.9 | 0.31 | -0.59 |
