Binding information for 4dhs_ligand_3_9.mol2(FDBF07650)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dhs_ligand_3_9.mol2 | 4dhs | 0.701493 | -5.92 | c1(cc(Cl)cc(Cl)c1)NC(=O)CO | 13 |
Structure and binding mode of 4dhs_ligand_3_9.mol2(FDBF07650)
Important binding residues for 4dhs_ligand_3_9.mol2(FDBF07650)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dhs | GLY53 | -0.46 | -0.79 | -1.25 | 0.77 | -0.48 |
| 4dhs | ARG56 | -2.38 | 0.88 | -1.5 | 0.34 | -1.16 |
| 4dhs | ALA57 | -0.64 | 0.13 | -0.51 | -0.12 | -0.64 |
