Binding information for 5auu_ligand_frag_1.mol2(FDBF00203)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5auu_ligand_frag_1.mol2 | 5auu | 1 | -6.96 | c1cc(c(cc1)O)O | 8 |
Structure and binding mode of 5auu_ligand_frag_1.mol2(FDBF00203)
Important binding residues for 5auu_ligand_frag_1.mol2(FDBF00203)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5auu | LYS42 | -0.19 | -4.54 | -4.73 | 3.88 | -0.85 |
| 5auu | GLU64 | 3.55 | -22.35 | -18.8 | 13.24 | -5.56 |
| 5auu | LEU68 | -0.46 | -0.07 | -0.53 | 0.09 | -0.44 |
| 5auu | LEU91 | -0.44 | 0.27 | -0.17 | -0.24 | -0.41 |
| 5auu | LEU93 | -1.05 | 0.04 | -1.01 | -0.06 | -1.07 |
| 5auu | ILE160 | -1.25 | -0.84 | -2.09 | 0.11 | -1.98 |
| 5auu | ASP161 | -1.64 | 1.26 | -0.38 | -0.76 | -1.14 |
| 5auu | PHE162 | -0.87 | -1.25 | -2.12 | 0.51 | -1.61 |
