Binding information for 2y54_ligand.mol2(FDBF00505)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2y54_ligand.mol2 | 2y54 | 0.847222 | -8.17 | c1ccccc1C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[NH2+]2 | 18 |
Structure and binding mode of 2y54_ligand.mol2(FDBF00505)
Important binding residues for 2y54_ligand.mol2(FDBF00505)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2y54 | TYR91 | -1.07 | -18.88 | -19.95 | 18.43 | -1.52 |
| 2y54 | TRP145 | -2.72 | -9.34 | -12.06 | 8.84 | -3.22 |
| 2y54 | VAL146 | -0.40 | -1.02 | -1.42 | 0.96 | -0.46 |
| 2y54 | TYR186 | -1.36 | -0.33 | -1.69 | 0.57 | -1.12 |
| 2y54 | CYS188 | -1.86 | 0.43 | -1.43 | -0.58 | -2.01 |
| 2y54 | CYS189 | -1.12 | -17.09 | -18.21 | 17.73 | -0.48 |
| 2y54 | TYR193 | -1.67 | -20.58 | -22.25 | 20.74 | -1.50 |
| 2y54 | TYR53 | -1.33 | 14.89 | 13.56 | -13.91 | -0.36 |
| 2y54 | GLN55 | -1.01 | 0.42 | -0.59 | -0.09 | -0.68 |
| 2y54 | ILE116 | -2.43 | -0.70 | -3.13 | 0.57 | -2.56 |
