Binding information for 1ypg_ligand_2_3.mol2(FDBF02191)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ypg_ligand_2_3.mol2 | 1ypg | 0.9375 | -7.17 | C1[N@H+]2CCC[C@H]2[C@@H]2[C@H](N(C(=O)[C@H]12)C)C(C)C | 16 |
Structure and binding mode of 1ypg_ligand_2_3.mol2(FDBF02191)
Important binding residues for 1ypg_ligand_2_3.mol2(FDBF02191)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ypg | HIS57 | -1.55 | 2.32 | 0.77 | -1.22 | -0.45 |
| 1ypg | TYR60A | -1.37 | -1.34 | -2.71 | 1.84 | -0.87 |
| 1ypg | TRP60D | -1.83 | -0.38 | -2.21 | 1.07 | -1.15 |
| 1ypg | SER195 | -0.77 | -1.03 | -1.8 | 0.36 | -1.44 |
| 1ypg | TRP215 | -1.54 | -0.17 | -1.71 | -0.23 | -1.93 |
| 1ypg | GLY216 | -0.59 | -1.58 | -2.17 | 1.44 | -0.73 |
