Binding information for 4ff8_ligand_3_0.mol2(FDBF02736)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ff8_ligand_3_0.mol2 | 4ff8 | 1 | -5.57 | O=C1CCCN1CCC | 9 |
Structure and binding mode of 4ff8_ligand_3_0.mol2(FDBF02736)
Important binding residues for 4ff8_ligand_3_0.mol2(FDBF02736)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ff8 | HIS598 | -1.61 | -0.31 | -1.92 | 0.55 | -1.37 |
| 4ff8 | ALA603 | -0.60 | 0.12 | -0.48 | -0.02 | -0.50 |
| 4ff8 | PHE604 | -0.88 | -0.05 | -0.93 | 0.19 | -0.73 |
| 4ff8 | ALA607 | -0.36 | 0.24 | -0.12 | -0.31 | -0.43 |
