Binding information for 4eh8_ligand_3_3.mol2(FDBF00314)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eh8_ligand_3_3.mol2 | 4eh8 | 0.846154 | -6.77 | COc1cc(ccc1)CO | 10 |
Structure and binding mode of 4eh8_ligand_3_3.mol2(FDBF00314)
Important binding residues for 4eh8_ligand_3_3.mol2(FDBF00314)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4eh8 | LEU74 | -1.39 | 0.23 | -1.16 | -0.24 | -1.40 |
| 4eh8 | LEU75 | -0.79 | 0.11 | -0.68 | -0.12 | -0.80 |
| 4eh8 | MET78 | -0.72 | 0.56 | -0.16 | -0.20 | -0.36 |
| 4eh8 | ILE166 | -0.82 | -0.08 | -0.9 | -0.18 | -1.09 |
| 4eh8 | LEU167 | -0.60 | -0.31 | -0.91 | 0.19 | -0.71 |
