Binding information for 2qi6_ligand_3_36.mol2(FDBF01632)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qi6_ligand_3_36.mol2 | 2qi6 | 1 | -5.98 | CN(CC(C)C)[S](O)O | 9 |
Structure and binding mode of 2qi6_ligand_3_36.mol2(FDBF01632)
Important binding residues for 2qi6_ligand_3_36.mol2(FDBF01632)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qi6 | GLY27 | -0.14 | 0.92 | 0.78 | -1.11 | -0.33 |
| 2qi6 | GLY49 | -0.11 | 1.06 | 0.95 | -1.42 | -0.47 |
| 2qi6 | ILE50 | -1.04 | 1.56 | 0.52 | -1.76 | -1.23 |
| 2qi6 | PRO81 | -0.62 | 1.43 | 0.81 | -1.38 | -0.58 |
| 2qi6 | VAL82 | -0.42 | -0.56 | -0.98 | 0.65 | -0.33 |
| 2qi6 | ILE84 | -0.73 | 0.66 | -0.07 | -0.79 | -0.85 |
| 2qi6 | GLY27 | -0.91 | -1.72 | -2.63 | 2.32 | -0.31 |
| 2qi6 | ALA28 | -0.68 | 1.75 | 1.07 | -1.66 | -0.58 |
| 2qi6 | GLY49 | -0.12 | 0.95 | 0.83 | -1.23 | -0.40 |
| 2qi6 | ILE50 | -0.82 | -0.69 | -1.51 | 0.57 | -0.94 |
| 2qi6 | ILE84 | -0.47 | 0.85 | 0.38 | -0.82 | -0.43 |
