Binding information for 1o45_ligand_3_0.mol2(FDBF02108)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1o45_ligand_3_0.mol2 | 1o45 | 0.892857 | -5.85 | C(O)c1c(O)ccc(c1)C | 10 |
Structure and binding mode of 1o45_ligand_3_0.mol2(FDBF02108)
Important binding residues for 1o45_ligand_3_0.mol2(FDBF02108)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1o45 | ARG14 | -0.79 | -3.49 | -4.28 | 3.71 | -0.56 |
| 1o45 | ARG34 | -0.44 | -1.51 | -1.95 | 1.49 | -0.47 |
| 1o45 | SER36 | -0.97 | -2.04 | -3.01 | 0.76 | -2.26 |
| 1o45 | TYR43 | -0.47 | -2.35 | -2.82 | 1.00 | -1.82 |
| 1o45 | HIS60 | -1.29 | 0.03 | -1.26 | 0.89 | -0.37 |
| 1o45 | TYR61 | -1.01 | -0.58 | -1.59 | 0.71 | -0.88 |
| 1o45 | LYS62 | -1.27 | -3.33 | -4.6 | 2.11 | -2.49 |
