Binding information for 5auw_ligand_frag_1.mol2(FDBF00203)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5auw_ligand_frag_1.mol2 | 5auw | 1 | -6.93 | c1ccc(c(c1)O)O | 8 |
Structure and binding mode of 5auw_ligand_frag_1.mol2(FDBF00203)
Important binding residues for 5auw_ligand_frag_1.mol2(FDBF00203)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5auw | GLU64 | 6.97 | -25.73 | -18.76 | 13.17 | -5.59 |
| 5auw | LEU68 | -0.32 | -0.09 | -0.41 | 0.07 | -0.34 |
| 5auw | LEU91 | -0.44 | 0.34 | -0.1 | -0.29 | -0.39 |
| 5auw | LEU93 | -1.13 | 0.02 | -1.11 | -0.06 | -1.18 |
| 5auw | ILE160 | -1.19 | -0.72 | -1.91 | 0.21 | -1.69 |
| 5auw | ASP161 | -1.31 | 0.57 | -0.74 | -0.85 | -1.60 |
| 5auw | PHE162 | -0.72 | -1.46 | -2.18 | 0.61 | -1.57 |
