Binding information for 3hqy_ligand_3_16.mol2(FDBF01829)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hqy_ligand_3_16.mol2 | 3hqy | 0.494505 | -7.40 | c1c(c([nH+][nH]1)c1ccc(cc1)O)C | 13 |
Structure and binding mode of 3hqy_ligand_3_16.mol2(FDBF01829)
Important binding residues for 3hqy_ligand_3_16.mol2(FDBF01829)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hqy | LEU665 | -1.10 | 0.44 | -0.66 | -0.18 | -0.85 |
| 3hqy | VAL668 | -0.73 | -0.30 | -1.03 | 0.17 | -0.86 |
| 3hqy | ILE682 | -1.10 | -0.13 | -1.23 | -0.19 | -1.42 |
| 3hqy | GLN716 | -0.90 | -1.10 | -2 | 1.62 | -0.38 |
| 3hqy | PHE719 | -3.03 | 0.93 | -2.1 | 0.12 | -1.97 |
