Binding information for 2qmg_ligand_3_25.mol2(FDBF05741)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qmg_ligand_3_25.mol2 | 2qmg | 0.97561 | -6.80 | C(=O)(NCC)c1cc(ccc1)C | 12 |
Structure and binding mode of 2qmg_ligand_3_25.mol2(FDBF05741)
Important binding residues for 2qmg_ligand_3_25.mol2(FDBF05741)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qmg | TYR132 | -1.27 | -1.48 | -2.75 | 1.07 | -1.69 |
| 2qmg | THR133 | -0.94 | -1.68 | -2.62 | 1.52 | -1.10 |
| 2qmg | GLN134 | -2.70 | -1.58 | -4.28 | 1.86 | -2.42 |
| 2qmg | ILE179 | -0.29 | 0.07 | -0.22 | -0.12 | -0.34 |
| 2qmg | GLY291 | -0.98 | -2.11 | -3.09 | 2.19 | -0.89 |
| 2qmg | THR292 | -1.85 | 0.07 | -1.78 | 0.72 | -1.06 |
| 2qmg | ARG296 | -1.00 | 0.06 | -0.94 | 0.50 | -0.44 |
