Binding information for 2qta_ligand_4_35.mol2(FDBF00112)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qta_ligand_4_35.mol2 | 2qta | 1 | -6.06 | C(O)Cc1sc[n+](c1C)C | 10 |
Structure and binding mode of 2qta_ligand_4_35.mol2(FDBF00112)
Important binding residues for 2qta_ligand_4_35.mol2(FDBF00112)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qta | GLU522 | -0.89 | -44.75 | -45.64 | 45.25 | -0.39 |
| 2qta | TYR599 | -0.55 | -14.06 | -14.61 | 14.02 | -0.58 |
| 2qta | HIS142 | -0.91 | -1.04 | -1.95 | 1.02 | -0.94 |
| 2qta | MET194 | -0.80 | -0.00 | -0.8 | 0.13 | -0.67 |
| 2qta | ASP230 | -0.10 | -14.07 | -14.17 | 13.69 | -0.47 |
| 2qta | GLU232 | -0.28 | -17.82 | -18.1 | 17.51 | -0.58 |
| 2qta | ARG263 | -0.86 | 19.03 | 18.17 | -18.60 | -0.43 |
| 2qta | LEU264 | -1.60 | 2.04 | 0.44 | -2.30 | -1.87 |
