Binding information for 2cem_ligand_1_9.mol2(FDBF00012)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cem_ligand_1_9.mol2 | 2cem | 1 | -6.42 | C(C)(C)(C)C | 5 |
Structure and binding mode of 2cem_ligand_1_9.mol2(FDBF00012)
Important binding residues for 2cem_ligand_1_9.mol2(FDBF00012)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cem | ASP29 | -0.58 | -0.09 | -0.67 | 0.36 | -0.31 |
| 2cem | ILE47 | -0.96 | 0.01 | -0.95 | -0.02 | -0.97 |
| 2cem | ILE84 | -0.66 | 0.00 | -0.66 | -0.03 | -0.69 |
