Binding information for 2cem_ligand_2_63.mol2(FDBF07598)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cem_ligand_2_63.mol2 | 2cem | 0.961538 | -6.60 | C(C(C)(C)C)NC(=O)OC | 10 |
Structure and binding mode of 2cem_ligand_2_63.mol2(FDBF07598)
Important binding residues for 2cem_ligand_2_63.mol2(FDBF07598)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cem | ALA28 | -0.47 | -1.24 | -1.71 | 0.52 | -1.19 |
| 2cem | ASP29 | -1.36 | -0.59 | -1.95 | 0.80 | -1.15 |
| 2cem | ILE47 | -1.13 | 0.03 | -1.1 | -0.05 | -1.15 |
| 2cem | GLY48 | -0.97 | -1.72 | -2.69 | 2.08 | -0.62 |
| 2cem | GLY49 | -0.47 | 0.04 | -0.43 | 0.13 | -0.31 |
| 2cem | ILE84 | -0.68 | 0.02 | -0.66 | -0.04 | -0.70 |
