Binding information for 3fhe_ligand_3_49.mol2(FDBF01159)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fhe_ligand_3_49.mol2 | 3fhe | 0.75 | -7.21 | C(C)Oc1ccccc1 | 9 |
Structure and binding mode of 3fhe_ligand_3_49.mol2(FDBF01159)
Important binding residues for 3fhe_ligand_3_49.mol2(FDBF01159)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fhe | GLN136 | -1.54 | -1.30 | -2.84 | 1.67 | -1.16 |
| 3fhe | ALA137 | -1.07 | -0.14 | -1.21 | 0.09 | -1.12 |
| 3fhe | TYR267 | -0.76 | -0.37 | -1.13 | 0.81 | -0.33 |
| 3fhe | TRP311 | -1.14 | 0.20 | -0.94 | 0.38 | -0.56 |
| 3fhe | PHE314 | -1.52 | 0.31 | -1.21 | 0.54 | -0.67 |
| 3fhe | ALA377 | -0.15 | 0.16 | 0.01 | -0.31 | -0.31 |
| 3fhe | TYR378 | -1.76 | -0.66 | -2.42 | 0.78 | -1.65 |
