Binding information for 4phu_ligand_frag_6.mol2(FDBF00379)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4phu_ligand_frag_6.mol2 | 4phu | 0.589744 | -7.20 | c1ccc2ccoc2c1 | 9 |
Structure and binding mode of 4phu_ligand_frag_6.mol2(FDBF00379)
Important binding residues for 4phu_ligand_frag_6.mol2(FDBF00379)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4phu | PHE87 | -1.08 | -0.10 | -1.18 | 0.09 | -1.08 |
| 4phu | LEU138 | -0.50 | -0.83 | -1.33 | 0.59 | -0.74 |
| 4phu | VAL141 | -0.49 | -0.06 | -0.55 | -0.22 | -0.77 |
| 4phu | PHE142 | -0.71 | -0.01 | -0.72 | 0.18 | -0.54 |
| 4phu | LEU171 | -0.78 | -0.14 | -0.92 | 0.35 | -0.57 |
| 4phu | TRP174 | -1.09 | -0.22 | -1.31 | 0.73 | -0.59 |
| 4phu | ALA179 | -0.37 | -0.22 | -0.59 | 0.22 | -0.37 |
| 4phu | ALA182 | -0.29 | 0.13 | -0.16 | -0.18 | -0.35 |
