Binding information for 4wn5_ligand_5_5461.mol2(FDBF00118)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wn5_ligand_5_5461.mol2 | 4wn5 | 1 | -6.75 | C(/C=C\CC)CC | 7 |
Structure and binding mode of 4wn5_ligand_5_5461.mol2(FDBF00118)
Important binding residues for 4wn5_ligand_5_5461.mol2(FDBF00118)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wn5 | MET249 | -0.81 | 0.13 | -0.68 | 0.34 | -0.34 |
| 4wn5 | ALA274 | -0.80 | -0.09 | -0.89 | -0.08 | -0.97 |
| 4wn5 | VAL286 | -0.52 | -0.00 | -0.52 | 0.01 | -0.51 |
| 4wn5 | ILE290 | -0.37 | 0.00 | -0.37 | -0.05 | -0.41 |
| 4wn5 | PHE306 | -0.86 | -0.01 | -0.87 | 0.32 | -0.54 |
| 4wn5 | THR316 | -0.23 | -0.02 | -0.25 | -0.07 | -0.32 |
| 4wn5 | THR318 | -0.94 | -0.01 | -0.95 | 0.15 | -0.80 |
| 4wn5 | HIS338 | -1.18 | -0.15 | -1.33 | 0.74 | -0.59 |
