Binding information for 4ehe_ligand_2_3.mol2(FDBF06425)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ehe_ligand_2_3.mol2 | 4ehe | 0.59375 | -6.81 | c1c(c(ccc1F)NS(=O)(=O)C)F | 13 |
Structure and binding mode of 4ehe_ligand_2_3.mol2(FDBF06425)
Important binding residues for 4ehe_ligand_2_3.mol2(FDBF06425)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ehe | VAL471 | -0.44 | -0.03 | -0.47 | -0.02 | -0.49 |
| 4ehe | ALA481 | -0.44 | -0.30 | -0.74 | 0.25 | -0.50 |
| 4ehe | LEU514 | -1.07 | -0.19 | -1.26 | 0.25 | -1.01 |
| 4ehe | ILE527 | -1.41 | 0.05 | -1.36 | 0.04 | -1.31 |
| 4ehe | VAL528 | -0.22 | -0.31 | -0.53 | 0.16 | -0.37 |
| 4ehe | THR529 | -1.43 | 0.14 | -1.29 | 0.34 | -0.95 |
| 4ehe | ASP594 | -1.28 | 0.23 | -1.05 | 0.19 | -0.86 |
| 4ehe | PHE595 | -1.21 | -1.25 | -2.46 | 0.75 | -1.71 |
| 4ehe | GLY596 | -0.25 | -0.95 | -1.2 | 0.42 | -0.78 |
| 4ehe | LEU597 | -0.45 | 0.08 | -0.37 | -0.07 | -0.44 |
