Binding information for 2qg2_ligand_1_3.mol2(FDBF07316)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qg2_ligand_1_3.mol2 | 2qg2 | 0.847458 | -6.30 | c1(cc(nc(n1)N)C)C#C | 10 |
Structure and binding mode of 2qg2_ligand_1_3.mol2(FDBF07316)
Important binding residues for 2qg2_ligand_1_3.mol2(FDBF07316)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qg2 | ASN51 | -1.48 | -0.90 | -2.38 | 0.70 | -1.68 |
| 2qg2 | SER52 | -0.75 | 0.81 | 0.06 | -0.38 | -0.33 |
| 2qg2 | ALA55 | -0.69 | -0.28 | -0.97 | 0.07 | -0.91 |
| 2qg2 | ILE96 | -0.47 | 0.03 | -0.44 | 0.07 | -0.38 |
| 2qg2 | MET98 | -1.63 | 0.06 | -1.57 | -0.03 | -1.60 |
| 2qg2 | LEU107 | -0.53 | 0.02 | -0.51 | -0.09 | -0.60 |
| 2qg2 | PHE138 | -0.51 | 0.02 | -0.49 | -0.00 | -0.49 |
| 2qg2 | THR184 | -1.21 | -0.50 | -1.71 | 0.72 | -0.99 |
