Binding information for 4dhr_ligand_3_9.mol2(FDBF07650)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dhr_ligand_3_9.mol2 | 4dhr | 0.623188 | -5.70 | C(=O)(Nc1c(Cl)cccc1)CO | 12 |
Structure and binding mode of 4dhr_ligand_3_9.mol2(FDBF07650)
Important binding residues for 4dhr_ligand_3_9.mol2(FDBF07650)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dhr | ARG56 | -2.29 | 1.30 | -0.99 | 0.14 | -0.86 |
| 4dhr | ALA57 | -0.53 | 0.05 | -0.48 | -0.15 | -0.62 |
