Binding information for 4fs3_ligand_frag_5.mol2(FDBF00379)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fs3_ligand_frag_5.mol2 | 4fs3 | 0.644444 | -7.21 | c1oc2c(c1C)cccc2 | 10 |
Structure and binding mode of 4fs3_ligand_frag_5.mol2(FDBF00379)
Important binding residues for 4fs3_ligand_frag_5.mol2(FDBF00379)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fs3 | LEU102 | -0.89 | -0.26 | -1.15 | 0.47 | -0.69 |
| 4fs3 | TYR147 | -0.79 | -0.21 | -1 | 0.61 | -0.39 |
| 4fs3 | ASN156 | -0.71 | 0.02 | -0.69 | 0.33 | -0.36 |
| 4fs3 | TYR157 | -2.06 | -0.79 | -2.85 | 0.88 | -1.98 |
| 4fs3 | VAL201 | -1.61 | -0.22 | -1.83 | -0.06 | -1.90 |
| 4fs3 | PHE204 | -0.71 | -0.21 | -0.92 | 0.51 | -0.41 |
| 4fs3 | ILE207 | -0.75 | 0.36 | -0.39 | -0.25 | -0.64 |
