Binding information for 2qmd_ligand_3_16.mol2(FDBF05741)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qmd_ligand_3_16.mol2 | 2qmd | 0.97561 | -6.78 | CCNC(=O)c1cc(ccc1)C | 12 |
Structure and binding mode of 2qmd_ligand_3_16.mol2(FDBF05741)
Important binding residues for 2qmd_ligand_3_16.mol2(FDBF05741)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qmd | TYR132 | -1.26 | -1.54 | -2.8 | 1.34 | -1.46 |
| 2qmd | THR133 | -0.86 | -3.49 | -4.35 | 3.02 | -1.33 |
| 2qmd | GLN134 | -1.66 | -2.59 | -4.25 | 1.84 | -2.40 |
| 2qmd | ILE179 | -0.28 | 0.07 | -0.21 | -0.11 | -0.32 |
| 2qmd | GLY291 | -0.81 | -2.47 | -3.28 | 2.38 | -0.90 |
| 2qmd | THR292 | -1.79 | 0.01 | -1.78 | 0.69 | -1.10 |
| 2qmd | ARG296 | -0.86 | -0.04 | -0.9 | 0.49 | -0.41 |
