Binding information for 2y56_ligand_1_0.mol2(FDBF00505)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2y56_ligand_1_0.mol2 | 2y56 | 0.847222 | -7.99 | O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)[NH2+]2)c1ccccc1 | 17 |
Structure and binding mode of 2y56_ligand_1_0.mol2(FDBF00505)
Important binding residues for 2y56_ligand_1_0.mol2(FDBF00505)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2y56 | TRP145 | -2.50 | -9.90 | -12.4 | 9.23 | -3.16 |
| 2y56 | VAL146 | -0.48 | -0.75 | -1.23 | 0.74 | -0.49 |
| 2y56 | TYR186 | -1.22 | 18.07 | 16.85 | -17.38 | -0.53 |
| 2y56 | CYS188 | -1.48 | 0.20 | -1.28 | -0.45 | -1.73 |
| 2y56 | TYR193 | -1.34 | -0.85 | -2.19 | 1.12 | -1.07 |
| 2y56 | TYR53 | -1.46 | 14.72 | 13.26 | -13.93 | -0.66 |
| 2y56 | GLN55 | -0.90 | 1.46 | 0.56 | -0.87 | -0.32 |
| 2y56 | ILE116 | -2.42 | -0.78 | -3.2 | 0.61 | -2.59 |
