Binding information for 2y58_ligand_2_0.mol2(FDBF00505)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2y58_ligand_2_0.mol2 | 2y58 | 0.861111 | -8.50 | O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1 | 19 |
Structure and binding mode of 2y58_ligand_2_0.mol2(FDBF00505)
Important binding residues for 2y58_ligand_2_0.mol2(FDBF00505)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2y58 | TYR91 | -1.48 | -1.63 | -3.11 | 2.05 | -1.06 |
| 2y58 | TRP145 | -2.90 | -5.13 | -8.03 | 7.23 | -0.80 |
| 2y58 | VAL146 | -0.87 | -1.09 | -1.96 | 1.01 | -0.95 |
| 2y58 | TYR186 | -1.87 | -0.06 | -1.93 | 0.72 | -1.21 |
| 2y58 | CYS188 | -1.56 | -0.30 | -1.86 | 0.22 | -1.64 |
| 2y58 | TYR193 | -2.00 | -0.81 | -2.81 | 2.41 | -0.40 |
| 2y58 | TYR53 | -1.58 | -16.63 | -18.21 | 17.80 | -0.40 |
| 2y58 | VAL106 | -0.41 | -11.97 | -12.38 | 12.03 | -0.35 |
| 2y58 | ILE116 | -2.11 | -17.32 | -19.43 | 18.43 | -1.01 |
