Binding information for 2qmd_ligand_2_6.mol2(FDBF05740)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qmd_ligand_2_6.mol2 | 2qmd | 1 | -6.46 | c1cc(cc(c1)C(=O)NC)C | 11 |
Structure and binding mode of 2qmd_ligand_2_6.mol2(FDBF05740)
Important binding residues for 2qmd_ligand_2_6.mol2(FDBF05740)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qmd | TYR132 | -0.97 | -1.58 | -2.55 | 1.24 | -1.31 |
| 2qmd | THR133 | -0.84 | -3.48 | -4.32 | 2.99 | -1.33 |
| 2qmd | GLN134 | -1.63 | -2.56 | -4.19 | 1.84 | -2.35 |
| 2qmd | GLY291 | -0.57 | -2.61 | -3.18 | 2.29 | -0.89 |
| 2qmd | THR292 | -1.73 | -0.01 | -1.74 | 0.64 | -1.10 |
| 2qmd | ARG296 | -0.85 | -0.04 | -0.89 | 0.48 | -0.41 |
