Binding information for 3fuj_ligand_3_0.mol2(FDBF02832)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fuj_ligand_3_0.mol2 | 3fuj | 0.807692 | -6.21 | C(O)C[NH+]1CCCC1 | 8 |
Structure and binding mode of 3fuj_ligand_3_0.mol2(FDBF02832)
Important binding residues for 3fuj_ligand_3_0.mol2(FDBF02832)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fuj | ALA137 | -0.64 | 0.47 | -0.17 | -0.31 | -0.47 |
| 3fuj | TYR267 | -2.38 | 0.53 | -1.85 | 1.09 | -0.76 |
| 3fuj | MET270 | -0.71 | 0.12 | -0.59 | 0.25 | -0.33 |
| 3fuj | TYR378 | -1.04 | 0.01 | -1.03 | 0.65 | -0.39 |
