Binding information for 2q55_ligand_1_1.mol2(FDBF01342)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q55_ligand_1_1.mol2 | 2q55 | 0.76 | -6.55 | C1OC(=O)N(C1)c1ccccc1 | 12 |
Structure and binding mode of 2q55_ligand_1_1.mol2(FDBF01342)
Important binding residues for 2q55_ligand_1_1.mol2(FDBF01342)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q55 | ILE50 | -0.51 | 0.09 | -0.42 | -0.07 | -0.49 |
| 2q55 | ALA28 | -0.72 | -1.85 | -2.57 | 0.27 | -2.30 |
| 2q55 | ASP29 | -1.20 | 2.06 | 0.86 | -1.39 | -0.53 |
| 2q55 | VAL32 | -0.78 | 0.58 | -0.2 | -0.17 | -0.37 |
| 2q55 | ILE47 | -1.69 | -0.36 | -2.05 | -0.09 | -2.14 |
| 2q55 | ILE84 | -0.75 | -0.02 | -0.77 | -0.10 | -0.87 |
