Binding information for 2ozr_ligand_1_1.mol2(FDBF07463)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ozr_ligand_1_1.mol2 | 2ozr | 0.72 | -7.18 | Cn1c(=O)c2c(n(c1=O)C)cccc2 | 14 |
Structure and binding mode of 2ozr_ligand_1_1.mol2(FDBF07463)
Important binding residues for 2ozr_ligand_1_1.mol2(FDBF07463)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ozr | LEU197 | -1.20 | -0.20 | -1.4 | 0.16 | -1.25 |
| 2ozr | LEU218 | -0.96 | -0.08 | -1.04 | 0.03 | -1.00 |
| 2ozr | TYR225 | -0.92 | -1.31 | -2.23 | 0.88 | -1.36 |
| 2ozr | THR226 | -2.02 | -1.75 | -3.77 | 2.17 | -1.60 |
| 2ozr | PHE231 | -2.87 | -0.77 | -3.64 | 0.89 | -2.75 |
| 2ozr | LEU233 | -0.31 | 0.25 | -0.06 | -0.30 | -0.36 |
| 2ozr | PRO234 | -0.86 | -1.41 | -2.27 | 1.73 | -0.55 |
