Binding information for 1hte_ligand_2_20.mol2(FDBF01099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1hte_ligand_2_20.mol2 | 1hte | 0.882353 | -6.71 | c1c(cccc1)CC(=O)N | 10 |
Structure and binding mode of 1hte_ligand_2_20.mol2(FDBF01099)
Important binding residues for 1hte_ligand_2_20.mol2(FDBF01099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1hte | ALA28 | -1.02 | -1.96 | -2.98 | 0.69 | -2.28 |
| 1hte | ASP29 | -1.41 | 2.81 | 1.4 | -2.76 | -1.37 |
| 1hte | ILE47 | -1.72 | 0.40 | -1.32 | -0.34 | -1.65 |
| 1hte | GLY48 | -0.51 | -1.09 | -1.6 | 1.22 | -0.38 |
| 1hte | ILE84 | -0.59 | 0.00 | -0.59 | 0.27 | -0.32 |
