Binding information for 2iqg_ligand_3_3.mol2(FDBF05738)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2iqg_ligand_3_3.mol2 | 2iqg | 0.97561 | -6.75 | CCNC(=O)c1cccc(c1)C | 12 |
Structure and binding mode of 2iqg_ligand_3_3.mol2(FDBF05738)
Important binding residues for 2iqg_ligand_3_3.mol2(FDBF05738)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2iqg | TYR71 | -1.24 | -1.49 | -2.73 | 1.23 | -1.50 |
| 2iqg | THR72 | -1.01 | -2.04 | -3.05 | 1.67 | -1.37 |
| 2iqg | GLN73 | -1.64 | -2.77 | -4.41 | 1.80 | -2.61 |
| 2iqg | ILE118 | -0.27 | 0.07 | -0.2 | -0.11 | -0.31 |
| 2iqg | GLY230 | -0.91 | -2.11 | -3.02 | 2.25 | -0.76 |
| 2iqg | THR231 | -1.95 | 0.01 | -1.94 | 0.72 | -1.23 |
| 2iqg | ARG235 | -0.84 | 0.21 | -0.63 | 0.26 | -0.37 |
