Binding information for 2cen_ligand_2_63.mol2(FDBF07598)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cen_ligand_2_63.mol2 | 2cen | 0.961538 | -6.63 | C(C(C)(C)C)NC(=O)OC | 10 |
Structure and binding mode of 2cen_ligand_2_63.mol2(FDBF07598)
Important binding residues for 2cen_ligand_2_63.mol2(FDBF07598)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cen | ALA28 | -0.46 | -1.41 | -1.87 | 0.51 | -1.36 |
| 2cen | ASP29 | -0.99 | -1.07 | -2.06 | 1.23 | -0.83 |
| 2cen | ILE47 | -1.06 | 0.06 | -1 | -0.08 | -1.08 |
| 2cen | GLY48 | -0.95 | -1.80 | -2.75 | 2.10 | -0.66 |
| 2cen | GLY49 | -0.48 | 0.03 | -0.45 | 0.14 | -0.32 |
| 2cen | ILE84 | -0.69 | 0.02 | -0.67 | -0.03 | -0.70 |
