Research workbench
Crystal structure of a bacterial fucosidase with iminosugar inhibitor
Analyse Crystal structure of a bacterial fucosidase with iminosugar inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4JFU
- Type
- protein
- Length
- 877 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-L-fucosidase
- UniProt
- Q8A3I4
- Ligands
- K80, SO4
- Pockets
- 3 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-L-fucosidase | protein | 438 | 32% helix, 23% strand | Q8A3I4 |
| B | Alpha-L-fucosidase | protein | 439 | 32% helix, 23% strand | Q8A3I4 |
Ligands and binding sites
- K80 · (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- IMD · Imidazole · additive · 5 copies · chains A, B
- GOL · Glycerol · additive · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 645 | 0.67 | 0.76 | 63 | GOL |
| 2 | 64 | 0.40 | 0.80 | 19 | K80, SO4, GOL |
| 3 | 70 | 0.39 | 0.79 | 20 | K80, SO4 |
Interfaces
1 interface between chains.
- A–B · 282 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4JFU · Crystal structure of a bacterial fucosidase with iminosugar inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q8A3I4
- Elsewhere: RCSB PDB 4JFU · PDBe 4JFU · UniProt Q8A3I4
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