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› 6q6l

X-ray diffraction
1.81Å resolution

Crystal structure of recombinant human beta-glucocerebrosidase in complex with adamantyl-cyclophellitol inhibitor (ME656)

Released:
DOI: 10.2210/pdb6q6l/pdb
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PDB entry 6q6l coloured by chain, front view.
PDB entry 6q6l coloured by chain, side view.
PDB entry 6q6l coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Functionalized Cyclophellitols Are Selective Glucocerebrosidase Inhibitors and Induce a Bona Fide Neuropathic Gaucher Model in Zebrafish.
Artola M, Kuo CL, Lelieveld LT, Rowland RJ, van der Marel GA, Codée JDC, Boot RG, Davies GJ, Aerts JMFG, Overkleeft HS
OpenAccess logo J Am Chem Soc 141 4214-4218 (2019)
PMID: 30811188

Function and Biology Details

Reactions catalysed: 
a beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine + H2O = an N-acylsphing-4-enine + D-glucose.
a beta-D-galactosyl-(1<->1')-N-acylsphing-4-enine + H2O =an N-acylsphing-4-enine + D-galactose.
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-137378 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (3 distinct):
Lysosomal acid glucosylceramidase Chains: A, B
Molecule details ›
Chains: A, B
Length: 497 amino acids
Theoretical weight: 55.64 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P04062 (Residues: 40-536; Coverage: 100%)
Gene names: GBA, GBA1, GC, GLUC
Sequence domains:
Structure domains:

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, BMA
Carbohydrate polymer
4 bound ligands:
Ligand SO4 19 x SO4
Ligand ACT 24 x ACT
Ligand RJR 2 x RJR
Ligand NAG 1 x NAG
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: DIAMOND BEAMLINE I24
Spacegroup: C2221
Unit cell:
a: 110.214Å b: 285.131Å c: 92.003Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.178 0.176 0.21
Expression system: Cricetulus griseus

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Citations

6 review citations

Plant Glycosides and Glycosidases: A Treasure-Trove for Therapeutics.
Kytidou et al. (2020)
5 more

2 mentions without citation

Functionalized Cyclophellitols Are Selective Glucocerebrosidase Inhibitors and Induce a Bona Fide Neuropathic Gaucher Model in Zebrafish.
Artola et al. (2019)
1 more

PDB-REDO

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