Binding information for 3eoc_ligand_3_12.mol2(FDBF02609)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eoc_ligand_3_12.mol2 | 3eoc | 1 | -6.23 | O(C)c1c(OC)ccc(c1)N | 11 |
Structure and binding mode of 3eoc_ligand_3_12.mol2(FDBF02609)
Important binding residues for 3eoc_ligand_3_12.mol2(FDBF02609)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eoc | ILE10 | -2.08 | 0.39 | -1.69 | -0.07 | -1.76 |
| 3eoc | PHE82 | -0.72 | -0.20 | -0.92 | 0.41 | -0.52 |
| 3eoc | LEU83 | 0.41 | -2.83 | -2.42 | 1.84 | -0.57 |
| 3eoc | HIS84 | -1.16 | 0.03 | -1.13 | 0.77 | -0.37 |
| 3eoc | GLN85 | -1.84 | -0.75 | -2.59 | 0.81 | -1.78 |
| 3eoc | LEU134 | -0.67 | 0.17 | -0.5 | -0.19 | -0.68 |
