Binding information for 2cen_ligand_2_60.mol2(FDBF01129)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cen_ligand_2_60.mol2 | 2cen | 1 | -6.52 | C(C(C)(C)C)C(=O)N | 8 |
Structure and binding mode of 2cen_ligand_2_60.mol2(FDBF01129)
Important binding residues for 2cen_ligand_2_60.mol2(FDBF01129)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cen | GLY27 | -0.46 | -1.52 | -1.98 | 1.42 | -0.56 |
| 2cen | ASP29 | -0.63 | -1.50 | -2.13 | 1.75 | -0.39 |
| 2cen | ILE47 | -0.92 | 0.14 | -0.78 | -0.10 | -0.87 |
| 2cen | GLY49 | -0.63 | -1.48 | -2.11 | 1.10 | -1.01 |
| 2cen | ILE84 | -0.75 | 0.05 | -0.7 | -0.04 | -0.74 |
| 2cen | ILE150 | -0.28 | -1.03 | -1.31 | 0.84 | -0.46 |
