Binding information for 3fu6_ligand_1_1.mol2(FDBF00161)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fu6_ligand_1_1.mol2 | 3fu6 | 0.75 | -6.92 | C([NH3+])c1ccccc1 | 8 |
Structure and binding mode of 3fu6_ligand_1_1.mol2(FDBF00161)
Important binding residues for 3fu6_ligand_1_1.mol2(FDBF00161)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fu6 | GLN136 | -1.42 | -4.82 | -6.24 | 5.90 | -0.34 |
| 3fu6 | ALA137 | -0.70 | 0.12 | -0.58 | -0.83 | -1.40 |
| 3fu6 | TYR267 | -0.70 | -19.40 | -20.1 | 18.77 | -1.33 |
| 3fu6 | TRP311 | -0.81 | -1.56 | -2.37 | 1.81 | -0.55 |
| 3fu6 | PHE314 | -0.98 | -0.39 | -1.37 | 0.57 | -0.81 |
| 3fu6 | TYR378 | -1.17 | 0.97 | -0.2 | -1.32 | -1.52 |
