› 3wmc

X-ray diffraction
2.1Å resolution

Crystal structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with naphthalimide derivative Q2

Released:
DOI: 10.2210/pdb3wmc/pdb
PDB entry 3wmc coloured by chain, front view.
PDB entry 3wmc coloured by chain, side view.
PDB entry 3wmc coloured by chain, top view.
Source organism: Ostrinia furnacalis
Primary publication:
A crystal structure-guided rational design switching non-carbohydrate inhibitors' specificity between two β-GlcNAcase homologs.
Liu T, Guo P, Zhou Y, Wang J, Chen L, Yang H, Qian X, Yang Q
Sci Rep 4 6188 (2014)
PMID: 25155420

Function and Biology Details

Reaction catalysed: 
Hydrolysis of terminal non-reducing N-acetyl-D-hexosamine residues in N-acetyl-beta-D-hexosaminides
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-170422 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Chitooligosaccharidolytic beta-N-acetylglucosaminidase Chain: A
Molecule details ›
Chain: A
Length: 572 amino acids
Theoretical weight: 65.55 KDa
Source organism: Ostrinia furnacalis
Expression system: Komagataella phaffii GS115
UniProt:
  • Canonical: Q06GJ0 (Residues: 23-594; Coverage: 100%)
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand NF6 1 x NF6
Ligand NAG 2 x NAG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U
Spacegroup: P3221
Unit cell:
a: 108.014Å b: 108.014Å c: 175.57Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.163 0.162 0.181
Expression system: Komagataella phaffii GS115

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Citations

7 citation in other articles

Efficient stereoselective synthesis of 2-acetamido-1,2-dideoxyallonojirimycin (DAJNAc) and sp(2)-iminosugar conjugates: Novel hexosaminidase inhibitors with discrimination capabilities between the mature and precursor forms of the enzyme.
de la Fuente et al. (2016)
6 more

1 mention without citation

Modification of the Thioglycosyl-Naphthalimides as Potent and Selective Human O-GlcNAcase Inhibitors.
Shen et al. (2018)