Binding information for 2y58_ligand_1_0.mol2(FDBF00505)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2y58_ligand_1_0.mol2 | 2y58 | 0.861111 | -8.38 | O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C)c1ccccc1 | 18 |
Structure and binding mode of 2y58_ligand_1_0.mol2(FDBF00505)
Important binding residues for 2y58_ligand_1_0.mol2(FDBF00505)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2y58 | TYR91 | -1.31 | -1.56 | -2.87 | 1.71 | -1.16 |
| 2y58 | TRP145 | -2.63 | -5.32 | -7.95 | 6.92 | -1.02 |
| 2y58 | VAL146 | -0.87 | -1.12 | -1.99 | 1.08 | -0.91 |
| 2y58 | TYR186 | -1.73 | 0.49 | -1.24 | -0.03 | -1.27 |
| 2y58 | CYS188 | -1.56 | -0.30 | -1.86 | 0.24 | -1.62 |
| 2y58 | CYS189 | -1.02 | -0.27 | -1.29 | 0.92 | -0.37 |
| 2y58 | TYR193 | -1.96 | -0.85 | -2.81 | 2.21 | -0.61 |
| 2y58 | TYR53 | -1.36 | -16.46 | -17.82 | 17.14 | -0.68 |
| 2y58 | VAL106 | -0.41 | -12.13 | -12.54 | 12.15 | -0.39 |
| 2y58 | ILE116 | -2.09 | -17.35 | -19.44 | 18.08 | -1.37 |
