Binding information for 2y57_ligand_1_0.mol2(FDBF00505)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2y57_ligand_1_0.mol2 | 2y57 | 0.847222 | -8.48 | [C@@H]1(C[C@H]2CC[C@@H](C1)[NH2+]2)OC(=O)c1ccccc1 | 17 |
Structure and binding mode of 2y57_ligand_1_0.mol2(FDBF00505)
Important binding residues for 2y57_ligand_1_0.mol2(FDBF00505)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2y57 | TRP145 | -2.30 | -12.28 | -14.58 | 9.41 | -5.16 |
| 2y57 | VAL146 | -0.51 | -0.72 | -1.23 | 0.52 | -0.71 |
| 2y57 | TYR186 | -0.90 | -0.06 | -0.96 | 0.26 | -0.70 |
| 2y57 | CYS188 | -1.78 | 0.12 | -1.66 | -0.25 | -1.91 |
| 2y57 | CYS189 | -1.04 | -0.97 | -2.01 | 1.38 | -0.62 |
| 2y57 | TYR193 | -1.64 | -1.37 | -3.01 | 1.47 | -1.54 |
| 2y57 | TYR53 | -1.63 | 15.85 | 14.22 | -15.01 | -0.78 |
| 2y57 | GLN55 | -1.47 | 0.16 | -1.31 | 0.28 | -1.03 |
| 2y57 | MET114 | -0.82 | 12.60 | 11.78 | -12.14 | -0.36 |
| 2y57 | ILE116 | -2.45 | -0.93 | -3.38 | 0.83 | -2.54 |
