Binding information for 2cem_ligand_2_60.mol2(FDBF01129)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cem_ligand_2_60.mol2 | 2cem | 1 | -6.51 | NC(=O)CC(C)(C)C | 8 |
Structure and binding mode of 2cem_ligand_2_60.mol2(FDBF01129)
Important binding residues for 2cem_ligand_2_60.mol2(FDBF01129)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cem | GLY27 | -0.42 | -1.89 | -2.31 | 1.63 | -0.68 |
| 2cem | ASP29 | -0.64 | -1.51 | -2.15 | 1.74 | -0.42 |
| 2cem | ILE47 | -0.99 | 0.15 | -0.84 | -0.11 | -0.95 |
| 2cem | GLY49 | -0.63 | -1.44 | -2.07 | 1.10 | -0.97 |
| 2cem | ILE84 | -0.73 | 0.05 | -0.68 | -0.04 | -0.73 |
| 2cem | ILE150 | -0.22 | -1.02 | -1.24 | 0.83 | -0.42 |
