Binding information for 2cem_ligand_4_434.mol2(FDBF02377)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cem_ligand_4_434.mol2 | 2cem | 0.782609 | -6.69 | N(C(=O)CC(C)(C)C)[NH2+]C | 10 |
Structure and binding mode of 2cem_ligand_4_434.mol2(FDBF02377)
Important binding residues for 2cem_ligand_4_434.mol2(FDBF02377)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cem | GLY27 | -0.45 | -5.01 | -5.46 | 4.22 | -1.24 |
| 2cem | ASP29 | -0.66 | -20.06 | -20.72 | 19.97 | -0.75 |
| 2cem | VAL32 | -0.48 | -14.00 | -14.48 | 14.10 | -0.38 |
| 2cem | ILE47 | -1.00 | 0.96 | -0.04 | -0.82 | -0.85 |
| 2cem | GLY49 | -0.70 | 0.85 | 0.15 | -0.89 | -0.73 |
| 2cem | ILE84 | -0.77 | 0.67 | -0.1 | -0.64 | -0.74 |
| 2cem | LEU123 | -0.14 | -18.65 | -18.79 | 18.47 | -0.31 |
| 2cem | ASP125 | -0.55 | -22.83 | -23.38 | 21.14 | -2.24 |
