Binding information for 2aqu_ligand_1_1.mol2(FDBF00007)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2aqu_ligand_1_1.mol2 | 2aqu | 1 | -6.36 | CC(C)(C)C | 5 |
Structure and binding mode of 2aqu_ligand_1_1.mol2(FDBF00007)
Important binding residues for 2aqu_ligand_1_1.mol2(FDBF00007)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2aqu | ALA28 | -0.39 | 0.01 | -0.38 | 0.06 | -0.32 |
| 2aqu | VAL32 | -0.61 | -0.08 | -0.69 | 0.38 | -0.31 |
| 2aqu | ILE47 | -0.73 | 0.08 | -0.65 | 0.33 | -0.33 |
| 2aqu | ILE84 | -0.54 | 0.01 | -0.53 | -0.08 | -0.61 |
| 2aqu | ILE50 | -0.85 | 0.00 | -0.85 | 0.01 | -0.84 |
