Binding information for 2aqu_ligand_1_12.mol2(FDBF00007)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2aqu_ligand_1_12.mol2 | 2aqu | 1 | -6.36 | CC(C)(C)C | 5 |
Structure and binding mode of 2aqu_ligand_1_12.mol2(FDBF00007)
Important binding residues for 2aqu_ligand_1_12.mol2(FDBF00007)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2aqu | ILE50 | -0.73 | -0.00 | -0.73 | 0.01 | -0.73 |
| 2aqu | ALA28 | -0.68 | 0.01 | -0.67 | 0.05 | -0.62 |
| 2aqu | ILE47 | -0.79 | 0.01 | -0.78 | -0.02 | -0.81 |
| 2aqu | ILE84 | -0.50 | 0.00 | -0.5 | -0.09 | -0.58 |
