Binding information for 2qg2_ligand_2_5.mol2(FDBF07316)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qg2_ligand_2_5.mol2 | 2qg2 | 0.819444 | -7.84 | c1(cc(nc(n1)N)C)C#Cc1ccccc1 | 16 |
Structure and binding mode of 2qg2_ligand_2_5.mol2(FDBF07316)
Important binding residues for 2qg2_ligand_2_5.mol2(FDBF07316)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qg2 | ASN51 | -1.79 | -1.27 | -3.06 | 1.24 | -1.83 |
| 2qg2 | SER52 | -0.76 | 0.78 | 0.02 | -0.36 | -0.34 |
| 2qg2 | ALA55 | -0.70 | -0.29 | -0.99 | 0.08 | -0.92 |
| 2qg2 | ILE96 | -0.48 | 0.02 | -0.46 | 0.08 | -0.38 |
| 2qg2 | MET98 | -1.71 | 0.07 | -1.64 | -0.02 | -1.65 |
| 2qg2 | LEU107 | -1.57 | -0.17 | -1.74 | 0.06 | -1.67 |
| 2qg2 | ILE110 | -0.34 | -0.00 | -0.34 | -0.07 | -0.41 |
| 2qg2 | VAL136 | -0.62 | -0.06 | -0.68 | 0.08 | -0.61 |
| 2qg2 | PHE138 | -1.58 | -0.35 | -1.93 | 0.31 | -1.62 |
| 2qg2 | THR184 | -1.22 | -0.52 | -1.74 | 0.73 | -1.00 |
