Binding information for 3e0p_ligand_2_147.mol2(FDBF02227)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3e0p_ligand_2_147.mol2 | 3e0p | 0.681818 | -5.35 | CO[C@@H]1CCN(C1)C=O | 9 |
Structure and binding mode of 3e0p_ligand_2_147.mol2(FDBF02227)
Important binding residues for 3e0p_ligand_2_147.mol2(FDBF02227)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3e0p | HIS57 | -1.29 | -0.29 | -1.58 | 1.24 | -0.34 |
| 3e0p | TRP215 | -1.50 | -2.04 | -3.54 | 1.05 | -2.49 |
| 3e0p | GLY216 | -0.50 | -0.89 | -1.39 | 0.46 | -0.93 |
