Binding information for 2y57_ligand_2_0.mol2(FDBF00505)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2y57_ligand_2_0.mol2 | 2y57 | 0.861111 | -8.56 | C[N@@H+]1[C@H]2C[C@@H](C[C@@H]1CC2)OC(=O)c1ccccc1 | 18 |
Structure and binding mode of 2y57_ligand_2_0.mol2(FDBF00505)
Important binding residues for 2y57_ligand_2_0.mol2(FDBF00505)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2y57 | TRP145 | -2.91 | -11.74 | -14.65 | 9.74 | -4.91 |
| 2y57 | VAL146 | -0.54 | -0.66 | -1.2 | 0.44 | -0.76 |
| 2y57 | TYR186 | -1.03 | -0.11 | -1.14 | 0.52 | -0.62 |
| 2y57 | CYS188 | -1.79 | 0.10 | -1.69 | -0.24 | -1.93 |
| 2y57 | CYS189 | -1.04 | -0.94 | -1.98 | 1.47 | -0.52 |
| 2y57 | TYR193 | -1.79 | -1.24 | -3.03 | 1.66 | -1.38 |
| 2y57 | TYR53 | -1.67 | 15.85 | 14.18 | -14.88 | -0.70 |
| 2y57 | GLN55 | -1.47 | 0.13 | -1.34 | 0.26 | -1.08 |
| 2y57 | MET114 | -0.82 | 12.40 | 11.58 | -12.01 | -0.42 |
| 2y57 | ILE116 | -2.46 | -0.92 | -3.38 | 0.89 | -2.49 |
