Binding information for 2qmd_ligand_2_51.mol2(FDBF02227)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qmd_ligand_2_51.mol2 | 2qmd | 0.777778 | -5.77 | C1[NH2+]C[C@@H](C1)OC | 7 |
Structure and binding mode of 2qmd_ligand_2_51.mol2(FDBF02227)
Important binding residues for 2qmd_ligand_2_51.mol2(FDBF02227)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qmd | ASP93 | -0.25 | -30.95 | -31.2 | 30.45 | -0.75 |
| 2qmd | GLY95 | -0.80 | -2.15 | -2.95 | 2.42 | -0.54 |
| 2qmd | SER96 | -0.35 | 0.87 | 0.52 | -1.23 | -0.70 |
| 2qmd | ASP289 | 1.65 | -48.84 | -47.19 | 43.52 | -3.68 |
| 2qmd | THR292 | -0.38 | 0.15 | -0.23 | -0.10 | -0.33 |
| 2qmd | VAL393 | -0.19 | -17.50 | -17.69 | 17.33 | -0.37 |
