Binding information for 2cej_ligand_4_259.mol2(FDBF02377)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cej_ligand_4_259.mol2 | 2cej | 0.782609 | -6.61 | C(C(C)(C)C)C(=O)N[NH2+]C | 10 |
Structure and binding mode of 2cej_ligand_4_259.mol2(FDBF02377)
Important binding residues for 2cej_ligand_4_259.mol2(FDBF02377)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cej | ASP25 | -0.48 | -34.75 | -35.23 | 34.83 | -0.40 |
| 2cej | GLY27 | -0.67 | -4.37 | -5.04 | 4.21 | -0.83 |
| 2cej | ASP29 | -0.58 | -20.27 | -20.85 | 20.23 | -0.63 |
| 2cej | VAL32 | -0.56 | -14.26 | -14.82 | 14.40 | -0.41 |
| 2cej | ILE47 | -0.98 | 1.02 | 0.04 | -0.88 | -0.85 |
| 2cej | ILE50 | -0.57 | 0.37 | -0.2 | -0.33 | -0.53 |
| 2cej | ILE84 | -0.81 | 0.66 | -0.15 | -0.62 | -0.76 |
| 2cej | ASP125 | -0.39 | -39.51 | -39.9 | 38.44 | -1.46 |
| 2cej | ILE184 | -0.32 | 1.00 | 0.68 | -1.03 | -0.35 |
