Binding information for 1htf_ligand_2_56.mol2(FDBF01099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1htf_ligand_2_56.mol2 | 1htf | 0.882353 | -6.62 | c1ccccc1CC(=O)N | 10 |
Structure and binding mode of 1htf_ligand_2_56.mol2(FDBF01099)
Important binding residues for 1htf_ligand_2_56.mol2(FDBF01099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1htf | ILE50 | -0.60 | 0.08 | -0.52 | -0.13 | -0.65 |
| 1htf | ALA28 | -1.17 | -2.33 | -3.5 | 0.90 | -2.61 |
| 1htf | ASP29 | -0.88 | 0.59 | -0.29 | -0.76 | -1.04 |
| 1htf | VAL32 | -0.60 | -0.05 | -0.65 | -0.02 | -0.68 |
| 1htf | ILE47 | -1.36 | 0.37 | -0.99 | -0.37 | -1.36 |
| 1htf | ILE84 | -0.65 | -0.11 | -0.76 | 0.09 | -0.67 |
