Binding information for 2aqu_ligand_3_105.mol2(FDBF00038)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2aqu_ligand_3_105.mol2 | 2aqu | 1 | -6.49 | C(C(=O)NC)C(C)(C)C | 9 |
Structure and binding mode of 2aqu_ligand_3_105.mol2(FDBF00038)
Important binding residues for 2aqu_ligand_3_105.mol2(FDBF00038)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2aqu | GLY27 | -0.67 | -1.72 | -2.39 | 1.62 | -0.77 |
| 2aqu | VAL32 | -0.65 | -0.15 | -0.8 | 0.45 | -0.35 |
| 2aqu | GLY49 | -0.71 | -1.64 | -2.35 | 1.19 | -1.17 |
| 2aqu | ILE84 | -0.65 | 0.07 | -0.58 | -0.12 | -0.70 |
| 2aqu | ILE50 | -1.10 | -0.89 | -1.99 | 0.75 | -1.24 |
