Binding information for 1o45_ligand_4_1.mol2(FDBF02109)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1o45_ligand_4_1.mol2 | 1o45 | 0.833333 | -5.92 | C(O)c1c(ccc(c1)CC)O | 11 |
Structure and binding mode of 1o45_ligand_4_1.mol2(FDBF02109)
Important binding residues for 1o45_ligand_4_1.mol2(FDBF02109)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1o45 | ARG14 | -0.92 | -3.43 | -4.35 | 3.93 | -0.43 |
| 1o45 | ARG34 | -0.45 | -1.53 | -1.98 | 1.51 | -0.47 |
| 1o45 | SER36 | -0.97 | -2.04 | -3.01 | 0.76 | -2.26 |
| 1o45 | TYR43 | -0.47 | -2.36 | -2.83 | 1.01 | -1.82 |
| 1o45 | TYR61 | -1.09 | -0.59 | -1.68 | 0.78 | -0.90 |
| 1o45 | LYS62 | -1.32 | -3.29 | -4.61 | 2.07 | -2.54 |
