Binding information for 5aen_ligand_3_12.mol2(FDBF01159)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5aen_ligand_3_12.mol2 | 5aen | 0.75 | -7.17 | CCOc1ccccc1 | 9 |
Structure and binding mode of 5aen_ligand_3_12.mol2(FDBF01159)
Important binding residues for 5aen_ligand_3_12.mol2(FDBF01159)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5aen | GLN136 | -2.20 | -0.77 | -2.97 | 1.29 | -1.68 |
| 5aen | ALA137 | -1.16 | -0.00 | -1.16 | 0.12 | -1.04 |
| 5aen | TRP311 | -0.88 | 0.22 | -0.66 | 0.26 | -0.39 |
| 5aen | PHE314 | -1.14 | -0.06 | -1.2 | 0.58 | -0.61 |
| 5aen | TYR378 | -2.03 | -0.69 | -2.72 | 0.85 | -1.87 |
