Binding information for 1o45_ligand_2_0.mol2(FDBF02108)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1o45_ligand_2_0.mol2 | 1o45 | 1 | -5.74 | C(O)c1c(O)cccc1 | 9 |
Structure and binding mode of 1o45_ligand_2_0.mol2(FDBF02108)
Important binding residues for 1o45_ligand_2_0.mol2(FDBF02108)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1o45 | ARG14 | -0.73 | -3.44 | -4.17 | 3.62 | -0.56 |
| 1o45 | ARG34 | -0.44 | -1.56 | -2 | 1.52 | -0.48 |
| 1o45 | SER36 | -0.96 | -2.04 | -3 | 0.74 | -2.26 |
| 1o45 | TYR43 | -0.46 | -2.36 | -2.82 | 1.00 | -1.82 |
| 1o45 | HIS60 | -1.09 | 0.02 | -1.07 | 0.46 | -0.60 |
| 1o45 | TYR61 | -0.85 | -0.60 | -1.45 | 0.63 | -0.83 |
| 1o45 | LYS62 | -1.08 | -3.35 | -4.43 | 2.08 | -2.35 |
