Research workbench
Crystal structure of a bacterial fucosidase with iminosugar (2S,3S,4R, 5S)-3,4-dihydroxy-2-[2'-PHENYL]ETHYNYL-5-methylpyrrolidine
Analyse Crystal structure of a bacterial fucosidase with iminosugar (2S,3S,4R… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4PCS
- Type
- protein
- Length
- 1,752 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-L-fucosidase
- UniProt
- Q8A3I4
- Ligands
- 2M7, SO4
- Pockets
- 8 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Alpha-L-fucosidase | protein | 439 | 32% helix, 22% strand | Q8A3I4 |
| C, D | Alpha-L-fucosidase | protein | 437 | 32% helix, 22% strand | Q8A3I4 |
Ligands and binding sites
- 2M7 · (2S,3R,4S,5S)-2-methyl-5-(phenylethynyl)pyrrolidine-3,4-diol · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 6 copies · chains A, B, C, D
- IMD · Imidazole · additive · 6 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 865 | 0.70 | 0.75 | 72 | empty |
| 2 | 587 | 0.67 | 0.77 | 68 | empty |
| 3 | 419 | 0.64 | 0.78 | 48 | empty |
| 4 | 162 | 0.45 | 0.75 | 36 | empty |
| 5 | 53 | 0.42 | 0.82 | 17 | 2M7 |
Interfaces
3 interfaces between chains.
- A–B · 330 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 321 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 95 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4PCS · Crystal structure of a bacterial fucosidase with iminosugar… · 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 4PCS · PDBe 4PCS · UniProt Q8A3I4
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