Binding information for 2qta_ligand_2_7.mol2(FDBF00111)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qta_ligand_2_7.mol2 | 2qta | 1 | -6.12 | [n+]1(csc(c1C)C)C | 8 |
Structure and binding mode of 2qta_ligand_2_7.mol2(FDBF00111)
Important binding residues for 2qta_ligand_2_7.mol2(FDBF00111)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qta | GLU522 | -0.87 | -44.47 | -45.34 | 44.92 | -0.42 |
| 2qta | TYR599 | -0.54 | -13.84 | -14.38 | 13.80 | -0.59 |
| 2qta | HIS142 | -0.68 | -0.77 | -1.45 | 0.68 | -0.77 |
| 2qta | MET194 | -1.05 | 0.30 | -0.75 | -0.20 | -0.95 |
| 2qta | ASP230 | -0.03 | -14.89 | -14.92 | 14.52 | -0.40 |
| 2qta | GLU232 | -0.13 | -17.09 | -17.22 | 16.89 | -0.33 |
| 2qta | LEU264 | -1.36 | 1.67 | 0.31 | -2.07 | -1.77 |
