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› 2j4g

X-ray diffraction
2.25Å resolution

Bacteroides thetaiotaomicron GH84 O-GlcNAcase in complex with n-butyl- thiazoline inhibitor

Released:
DOI: 10.2210/pdb2j4g/pdb
Model geometry
Fit model/data
PDB entry 2j4g coloured by chain, front view.
PDB entry 2j4g coloured by chain, side view.
PDB entry 2j4g coloured by chain, top view.
Source organism: Bacteroides thetaiotaomicron VPI-5482
Primary publication:
Analysis of PUGNAc and NAG-thiazoline as transition state analogues for human O-GlcNAcase: mechanistic and structural insights into inhibitor selectivity and transition state poise.
Whitworth GE, Macauley MS, Stubbs KA, Dennis RJ, Taylor EJ, Davies GJ, Greig IR, Vocadlo DJ
J Am Chem Soc 129 635-44 (2007)
PMID: 17227027

Function and Biology Details

Reaction catalysed: 
(1) 3-O-(N-acetyl-beta-D-glucosaminyl)-L-seryl-[protein] + H2O =N-acetyl-D-glucosamine + L-seryl-[protein].
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:
Structure domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-183580 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
O-GlcNAcase BT_4395 Chains: A, B
Molecule details ›
Chains: A, B
Length: 715 amino acids
Theoretical weight: 82.19 KDa
Source organism: Bacteroides thetaiotaomicron VPI-5482
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q89ZI2 (Residues: 23-737; Coverage: 100%)
Gene name: BT_4395
Sequence domains:
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand NB1 2 x NB1
Ligand ACT 2 x ACT
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: ESRF BEAMLINE ID14-2
Spacegroup: C2
Unit cell:
a: 185.106Å b: 51.711Å c: 172.782Å
α: 90° β: 100.11° γ: 90°
R-values:
R R work R free
0.223 0.22 0.284
Expression system: Escherichia coli BL21

Quick links

Citations

26 review citations

Cross talk between O-GlcNAcylation and phosphorylation: roles in signaling, transcription, and chronic disease.
Hart et al. (2011)
25 more

2 mentions without citation

Slimy partners: the mucus barrier and gut microbiome in ulcerative colitis.
Fang et al. (2021)
1 more