Binding information for 3eoc_ligand_2_8.mol2(FDBF02608)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eoc_ligand_2_8.mol2 | 3eoc | 1 | -6.30 | O(C)c1cccc(c1)N | 9 |
Structure and binding mode of 3eoc_ligand_2_8.mol2(FDBF02608)
Important binding residues for 3eoc_ligand_2_8.mol2(FDBF02608)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eoc | ILE10 | -1.91 | 0.23 | -1.68 | 0.05 | -1.63 |
| 3eoc | PHE82 | -0.71 | -0.23 | -0.94 | 0.43 | -0.52 |
| 3eoc | LEU83 | 0.40 | -2.71 | -2.31 | 1.78 | -0.53 |
| 3eoc | GLN85 | -1.36 | -1.14 | -2.5 | 0.76 | -1.74 |
| 3eoc | LEU134 | -0.65 | 0.12 | -0.53 | -0.15 | -0.68 |
