Binding information for 1so2_ligand_1_4.mol2(FDBF07493)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1so2_ligand_1_4.mol2 | 1so2 | 0.525862 | -8.39 | C1(=NNC(=O)C[C@H]1C)c1ccccc1 | 14 |
Structure and binding mode of 1so2_ligand_1_4.mol2(FDBF07493)
Important binding residues for 1so2_ligand_1_4.mol2(FDBF07493)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1so2 | ILE938 | -1.24 | 0.23 | -1.01 | 0.21 | -0.79 |
| 1so2 | GLY940 | -0.83 | -0.59 | -1.42 | 0.28 | -1.14 |
| 1so2 | PRO941 | -0.88 | 0.26 | -0.62 | 0.24 | -0.39 |
| 1so2 | TRP951 | -1.26 | -0.85 | -2.11 | 0.94 | -1.17 |
| 1so2 | THR952 | -1.44 | -1.72 | -3.16 | 1.45 | -1.70 |
| 1so2 | ILE955 | -1.92 | -0.18 | -2.1 | -0.08 | -2.17 |
| 1so2 | LEU987 | -0.51 | 0.03 | -0.48 | -0.03 | -0.51 |
| 1so2 | GLN988 | -0.56 | -3.48 | -4.04 | 2.57 | -1.47 |
| 1so2 | PHE991 | -2.59 | 0.69 | -1.9 | 0.37 | -1.53 |
