Binding information for 2aqu_ligand_4_1774.mol2(FDBF03733)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2aqu_ligand_4_1774.mol2 | 2aqu | 0.5 | -6.91 | c1(ccc(cc1)c1ccccn1)/C=[NH]/C | 15 |
Structure and binding mode of 2aqu_ligand_4_1774.mol2(FDBF03733)
Important binding residues for 2aqu_ligand_4_1774.mol2(FDBF03733)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2aqu | PRO81 | -1.05 | 1.38 | 0.33 | -1.29 | -0.95 |
| 2aqu | VAL82 | -1.04 | -0.56 | -1.6 | 0.58 | -1.02 |
| 2aqu | ILE84 | -0.63 | 0.91 | 0.28 | -0.98 | -0.70 |
| 2aqu | GLY27 | -0.94 | -3.24 | -4.18 | 3.25 | -0.93 |
| 2aqu | ALA28 | -0.30 | 0.38 | 0.08 | -0.47 | -0.39 |
| 2aqu | ILE50 | -1.26 | 0.36 | -0.9 | -0.66 | -1.56 |
