Binding information for 4ehg_ligand_2_22.mol2(FDBF06425)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ehg_ligand_2_22.mol2 | 4ehg | 0.59375 | -6.96 | c1c(c(ccc1F)NS(=O)(=O)C)F | 13 |
Structure and binding mode of 4ehg_ligand_2_22.mol2(FDBF06425)
Important binding residues for 4ehg_ligand_2_22.mol2(FDBF06425)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ehg | VAL471 | -0.53 | -0.02 | -0.55 | -0.05 | -0.59 |
| 4ehg | ALA481 | -0.38 | -0.42 | -0.8 | 0.28 | -0.51 |
| 4ehg | LEU505 | -0.76 | 0.11 | -0.65 | 0.01 | -0.64 |
| 4ehg | LEU514 | -0.98 | -0.22 | -1.2 | 0.30 | -0.90 |
| 4ehg | ILE527 | -1.74 | -0.20 | -1.94 | 0.16 | -1.78 |
| 4ehg | VAL528 | -0.27 | -0.26 | -0.53 | 0.12 | -0.41 |
| 4ehg | THR529 | -1.41 | 0.10 | -1.31 | 0.35 | -0.95 |
| 4ehg | PHE595 | 0.84 | -2.91 | -2.07 | 1.17 | -0.89 |
| 4ehg | GLY596 | -0.65 | -1.09 | -1.74 | 0.60 | -1.14 |
