› 5n6s

X-ray diffraction
2.1Å resolution

Thermotoga maritima family 1 Glycoside hydrolase complexed with Carba-Cyclophellitol transition state mimic

Released:
DOI: 10.2210/pdb5n6s/pdb
PDB entry 5n6s coloured by chain, front view.
PDB entry 5n6s coloured by chain, side view.
PDB entry 5n6s coloured by chain, top view.
Source organism: Thermotoga maritima
Primary publication:
Carba-cyclophellitols Are Neutral Retaining-Glucosidase Inhibitors.
Beenakker TJM, Wander DPA, Offen WA, Artola M, Raich L, Ferraz MJ, Li KY, Houben JHPM, van Rijssel ER, Hansen T, van der Marel GA, Codée JDC, Aerts JMFG, Rovira C, Davies GJ, Overkleeft HS
OpenAccess logo J Am Chem Soc 139 6534-6537 (2017)
PMID: 28463498

Function and Biology Details

Reaction catalysed: 
Hydrolysis of terminal, non-reducing beta-D-glucosyl residues with release of beta-D-glucose
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-170668 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Beta-glucosidase A Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 468 amino acids
Theoretical weight: 53.94 KDa
Source organism: Thermotoga maritima
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q08638 (Residues: 2-446; Coverage: 100%)
Gene name: bglA
Sequence domains: Glycosyl hydrolase family 1
Structure domains: Glycosidases

Ligands and Environments

7 bound ligands:
Ligand EDO 18 x EDO
Ligand CL 6 x CL
Ligand IMD 1 x IMD
Ligand 8P5 4 x 8P5
Ligand PEG 2 x PEG
Ligand ACT 2 x ACT
Ligand PGE 1 x PGE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Spacegroup: P1
Unit cell:
a: 71.626Å b: 76.674Å c: 95.257Å
α: 72.34° β: 86.39° γ: 85.54°
R-values:
R R work R free
0.242 0.239 0.31
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

13 citation in other articles

1,6-Cyclophellitol Cyclosulfates: A New Class of Irreversible Glycosidase Inhibitor.
Artola et al. (2017)
12 more