Binding information for 3eoc_ligand_3_17.mol2(FDBF02609)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3eoc_ligand_3_17.mol2 | 3eoc | 1 | -6.16 | O(C)c1c(OC)ccc(c1)N | 11 |
Structure and binding mode of 3eoc_ligand_3_17.mol2(FDBF02609)
Important binding residues for 3eoc_ligand_3_17.mol2(FDBF02609)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3eoc | ILE10 | -2.14 | 0.13 | -2.01 | -0.03 | -2.04 |
| 3eoc | PHE82 | -0.80 | -0.08 | -0.88 | 0.40 | -0.48 |
| 3eoc | LEU83 | 0.26 | -2.84 | -2.58 | 1.86 | -0.72 |
| 3eoc | GLN85 | -1.73 | -0.26 | -1.99 | 0.64 | -1.35 |
| 3eoc | LEU134 | -0.48 | 0.20 | -0.28 | -0.21 | -0.49 |
