Binding information for 2y56_ligand_2_0.mol2(FDBF00505)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2y56_ligand_2_0.mol2 | 2y56 | 0.861111 | -8.10 | C[N@H+]1[C@@H]2C[C@@H](OC(=O)c3ccccc3)C[C@H]1CC2 | 18 |
Structure and binding mode of 2y56_ligand_2_0.mol2(FDBF00505)
Important binding residues for 2y56_ligand_2_0.mol2(FDBF00505)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2y56 | TRP145 | -2.87 | -9.63 | -12.5 | 9.60 | -2.90 |
| 2y56 | VAL146 | -0.50 | -0.71 | -1.21 | 0.70 | -0.51 |
| 2y56 | TYR186 | -1.52 | 17.82 | 16.3 | -17.04 | -0.74 |
| 2y56 | CYS188 | -1.48 | 0.18 | -1.3 | -0.42 | -1.71 |
| 2y56 | TYR193 | -1.47 | -0.75 | -2.22 | 1.28 | -0.95 |
| 2y56 | TYR53 | -1.48 | 14.68 | 13.2 | -13.70 | -0.51 |
| 2y56 | GLN55 | -0.90 | 1.42 | 0.52 | -0.85 | -0.33 |
| 2y56 | ILE116 | -2.43 | -0.77 | -3.2 | 0.62 | -2.59 |
