Binding information for 3jzj_ligand_frag_3.mol2(FDBF00638)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3jzj_ligand_frag_3.mol2 | 3jzj | 1 | -6.38 | C1[C@@H]([C@H](CCO1)O)O | 8 |
Structure and binding mode of 3jzj_ligand_frag_3.mol2(FDBF00638)
Important binding residues for 3jzj_ligand_frag_3.mol2(FDBF00638)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3jzj | PHE59 | -0.71 | -0.05 | -0.76 | 0.16 | -0.60 |
| 3jzj | GLU83 | 0.24 | -8.48 | -8.24 | 7.32 | -0.92 |
| 3jzj | VAL84 | -0.17 | 0.09 | -0.08 | -0.26 | -0.33 |
| 3jzj | TYR182 | -1.07 | -0.16 | -1.23 | 0.73 | -0.50 |
| 3jzj | TRP254 | -1.77 | 0.11 | -1.66 | 1.01 | -0.64 |
| 3jzj | GLY288 | -0.46 | -0.79 | -1.25 | -0.71 | -1.97 |
| 3jzj | GLY289 | -0.71 | -1.16 | -1.87 | 0.47 | -1.40 |
| 3jzj | TRP290 | -0.72 | -2.34 | -3.06 | 1.56 | -1.49 |
