Binding information for 4ff8_ligand_1_0.mol2(FDBF02735)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ff8_ligand_1_0.mol2 | 4ff8 | 1 | -5.41 | O=C1CCCN1C | 7 |
Structure and binding mode of 4ff8_ligand_1_0.mol2(FDBF02735)
Important binding residues for 4ff8_ligand_1_0.mol2(FDBF02735)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ff8 | HIS598 | -1.23 | -0.36 | -1.59 | 0.57 | -1.02 |
| 4ff8 | GLY599 | -0.69 | 0.49 | -0.2 | -0.38 | -0.58 |
| 4ff8 | ALA603 | -0.58 | 0.13 | -0.45 | -0.01 | -0.47 |
| 4ff8 | PHE604 | -0.85 | -0.05 | -0.9 | 0.18 | -0.71 |
| 4ff8 | ALA607 | -0.35 | 0.25 | -0.1 | -0.32 | -0.42 |
