Binding information for 4wkp_ligand_4_175.mol2(FDBF06778)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wkp_ligand_4_175.mol2 | 4wkp | 0.169492 | -5.32 | CSCCO | 5 |
Structure and binding mode of 4wkp_ligand_4_175.mol2(FDBF06778)
Important binding residues for 4wkp_ligand_4_175.mol2(FDBF06778)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wkp | MET10 | -0.47 | -0.81 | -1.28 | 0.84 | -0.44 |
| 4wkp | ILE52 | -0.73 | 0.09 | -0.64 | -0.20 | -0.84 |
| 4wkp | PHE208 | -0.69 | 0.07 | -0.62 | 0.08 | -0.54 |
| 4wkp | LEU104 | -0.79 | -0.09 | -0.88 | 0.04 | -0.83 |
| 4wkp | PHE107 | -1.44 | -0.36 | -1.8 | 0.95 | -0.85 |
| 4wkp | HIS109 | -0.44 | -0.36 | -0.8 | 0.10 | -0.69 |
| 4wkp | PRO115 | -0.44 | -0.44 | -0.88 | 0.40 | -0.48 |
