Binding information for 3eoc_ligand_2_13.mol2(FDBF02608)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eoc_ligand_2_13.mol2 | 3eoc | 1 | -6.23 | O(C)c1cccc(c1)N | 9 |
Structure and binding mode of 3eoc_ligand_2_13.mol2(FDBF02608)
Important binding residues for 3eoc_ligand_2_13.mol2(FDBF02608)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eoc | ILE10 | -1.97 | 0.01 | -1.96 | 0.06 | -1.90 |
| 3eoc | PHE82 | -0.79 | -0.10 | -0.89 | 0.41 | -0.48 |
| 3eoc | LEU83 | 0.28 | -2.81 | -2.53 | 1.82 | -0.72 |
| 3eoc | GLN85 | -1.26 | -0.71 | -1.97 | 0.57 | -1.40 |
| 3eoc | LEU134 | -0.46 | 0.14 | -0.32 | -0.17 | -0.49 |
