Binding information for 1rql_ligand.mol2(FDBF06441)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1rql_ligand.mol2 | 1rql | 0.416667 | -6.32 | OS(C=C)(O)O | 7 |
Structure and binding mode of 1rql_ligand.mol2(FDBF06441)
Important binding residues for 1rql_ligand.mol2(FDBF06441)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1rql | PHE11 | -0.02 | -15.94 | -15.96 | 15.65 | -0.31 |
| 1rql | TRP13 | -0.74 | -4.76 | -5.5 | 2.65 | -2.85 |
| 1rql | ALA14 | -0.81 | 2.11 | 1.3 | -2.63 | -1.33 |
| 1rql | MET49 | -0.58 | -0.93 | -1.51 | 0.34 | -1.17 |
| 1rql | GLY50 | -0.39 | -0.57 | -0.96 | 0.21 | -0.75 |
| 1rql | THR126 | 0.33 | -10.69 | -10.36 | 7.62 | -2.74 |
| 1rql | GLY127 | -0.71 | -4.50 | -5.21 | 3.27 | -1.94 |
| 1rql | TYR128 | -1.36 | 0.13 | -1.23 | 0.55 | -0.68 |
| 1rql | ARG160 | -0.14 | -22.75 | -22.89 | 14.88 | -8.01 |
| 1rql | LYS183 | -0.02 | -6.42 | -6.44 | 6.04 | -0.40 |
| 1rql | ASP186 | -0.20 | 29.98 | 29.78 | -30.35 | -0.56 |
