Binding information for 1gym_ligand.mol2(FDBF07554)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gym_ligand.mol2 | 1gym | 0.6 | -6.77 | [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)[NH3+])O)O)O)O)O | 24 |
Structure and binding mode of 1gym_ligand.mol2(FDBF07554)
Important binding residues for 1gym_ligand.mol2(FDBF07554)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1gym | HIS32 | -0.91 | 11.27 | 10.36 | -11.84 | -1.49 |
| 1gym | ARG69 | -1.16 | 2.62 | 1.46 | -4.91 | -3.45 |
| 1gym | GLU117 | -0.44 | -45.77 | -46.21 | 45.36 | -0.85 |
| 1gym | ARG163 | -0.10 | -5.58 | -5.68 | 0.71 | -4.97 |
| 1gym | ASP198 | 0.96 | -45.17 | -44.21 | 41.83 | -2.37 |
| 1gym | TYR200 | -3.67 | 0.18 | -3.49 | -0.03 | -3.52 |
