Binding information for 3fqk_ligand_1_3.mol2(FDBF01539)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fqk_ligand_1_3.mol2 | 3fqk | 1 | -5.49 | N(S(=O)(=O)C)C | 6 |
Structure and binding mode of 3fqk_ligand_1_3.mol2(FDBF01539)
Important binding residues for 3fqk_ligand_1_3.mol2(FDBF01539)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fqk | PRO197 | -1.09 | -0.22 | -1.31 | 0.35 | -0.95 |
| 3fqk | ARG200 | 0.22 | -8.90 | -8.68 | 5.67 | -3.02 |
| 3fqk | SER368 | -0.38 | -0.76 | -1.14 | 0.62 | -0.52 |
| 3fqk | LEU384 | -1.09 | 0.33 | -0.76 | -0.02 | -0.78 |
| 3fqk | MET414 | -0.37 | -1.79 | -2.16 | 1.43 | -0.73 |
| 3fqk | TYR415 | -0.99 | -0.84 | -1.83 | 0.92 | -0.90 |
| 3fqk | TYR448 | -0.72 | -1.05 | -1.77 | 1.35 | -0.42 |
