Binding information for 1so2_ligand_frag_5.mol2(FDBF05926)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1so2_ligand_frag_5.mol2 | 1so2 | 0.311111 | -6.73 | C1=NNC(=O)C[C@H]1C | 8 |
Structure and binding mode of 1so2_ligand_frag_5.mol2(FDBF05926)
Important binding residues for 1so2_ligand_frag_5.mol2(FDBF05926)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1so2 | ILE938 | -0.98 | 0.18 | -0.8 | 0.26 | -0.53 |
| 1so2 | GLY940 | -0.81 | -0.62 | -1.43 | 0.25 | -1.19 |
| 1so2 | PRO941 | -0.84 | 0.29 | -0.55 | 0.18 | -0.37 |
| 1so2 | TRP951 | -1.20 | -0.98 | -2.18 | 1.05 | -1.13 |
| 1so2 | THR952 | -1.37 | -1.78 | -3.15 | 1.53 | -1.62 |
| 1so2 | ILE955 | -0.81 | 0.09 | -0.72 | -0.12 | -0.84 |
| 1so2 | GLN988 | -0.26 | -3.48 | -3.74 | 2.35 | -1.39 |
| 1so2 | PHE991 | -0.77 | -0.14 | -0.91 | 0.16 | -0.75 |
