Binding information for 2cej_ligand_2_52.mol2(FDBF00033)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cej_ligand_2_52.mol2 | 2cej | 1 | -6.53 | C(C(C)(C)C)C(=O)N | 8 |
Structure and binding mode of 2cej_ligand_2_52.mol2(FDBF00033)
Important binding residues for 2cej_ligand_2_52.mol2(FDBF00033)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cej | GLY27 | -0.50 | -1.39 | -1.89 | 1.43 | -0.47 |
| 2cej | ASP29 | -0.57 | -1.38 | -1.95 | 1.62 | -0.33 |
| 2cej | ILE47 | -0.97 | 0.07 | -0.9 | -0.06 | -0.95 |
| 2cej | GLY49 | -0.38 | -1.11 | -1.49 | 0.80 | -0.69 |
| 2cej | ILE84 | -0.79 | 0.08 | -0.71 | -0.08 | -0.78 |
