Binding information for 4e4x_ligand_2_14.mol2(FDBF06425)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4e4x_ligand_2_14.mol2 | 4e4x | 0.59375 | -6.87 | CS(=O)(=O)Nc1c(cc(cc1)F)F | 13 |
Structure and binding mode of 4e4x_ligand_2_14.mol2(FDBF06425)
Important binding residues for 4e4x_ligand_2_14.mol2(FDBF06425)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4e4x | VAL471 | -0.42 | -0.04 | -0.46 | -0.01 | -0.48 |
| 4e4x | ALA481 | -0.48 | -0.31 | -0.79 | 0.24 | -0.54 |
| 4e4x | LEU505 | -0.65 | 0.05 | -0.6 | -0.02 | -0.62 |
| 4e4x | LEU514 | -1.03 | -0.07 | -1.1 | 0.16 | -0.93 |
| 4e4x | ILE527 | -1.44 | -0.03 | -1.47 | 0.01 | -1.46 |
| 4e4x | VAL528 | -0.26 | -0.19 | -0.45 | 0.08 | -0.37 |
| 4e4x | THR529 | -1.45 | 0.17 | -1.28 | 0.37 | -0.92 |
| 4e4x | ASP594 | -1.57 | 1.26 | -0.31 | -0.05 | -0.37 |
| 4e4x | PHE595 | -0.92 | -0.74 | -1.66 | 0.39 | -1.27 |
| 4e4x | GLY596 | -0.68 | -0.47 | -1.15 | 0.32 | -0.83 |
| 4e4x | LEU597 | -0.52 | -0.03 | -0.55 | 0.06 | -0.49 |
