Binding information for 4rra_ligand_1_4.mol2(FDBF00995)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rra_ligand_1_4.mol2 | 4rra | 1 | -5.76 | C(O)[C@@H]1C[C@H](CO1)O | 8 |
Structure and binding mode of 4rra_ligand_1_4.mol2(FDBF00995)
Important binding residues for 4rra_ligand_1_4.mol2(FDBF00995)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rra | ALA19 | -0.64 | -0.30 | -0.94 | 0.10 | -0.84 |
| 4rra | LEU20 | -0.79 | -0.27 | -1.06 | 0.16 | -0.90 |
| 4rra | PRO74 | -0.82 | 0.04 | -0.78 | 0.21 | -0.56 |
| 4rra | ALA76 | -0.60 | 0.25 | -0.35 | -0.37 | -0.71 |
| 4rra | PHE112 | -1.41 | -0.69 | -2.1 | 0.35 | -1.75 |
| 4rra | GLY113 | -1.01 | -0.66 | -1.67 | 0.73 | -0.94 |
| 4rra | TRP114 | -0.75 | -0.44 | -1.19 | 0.74 | -0.45 |
| 4rra | LYS116 | -0.29 | -2.10 | -2.39 | 1.73 | -0.66 |
