› 2vvn

X-ray diffraction
1.85Å resolution

BtGH84 in complex with NH-Butylthiazoline

Released:
DOI: 10.2210/pdb2vvn/pdb
PDB entry 2vvn coloured by chain, front view.
PDB entry 2vvn coloured by chain, side view.
PDB entry 2vvn coloured by chain, top view.
Source organism: Bacteroides thetaiotaomicron VPI-5482
Primary publication:
A potent mechanism-inspired O-GlcNAcase inhibitor that blocks phosphorylation of tau in vivo.
Yuzwa SA, Macauley MS, Heinonen JE, Shan X, Dennis RJ, He Y, Whitworth GE, Stubbs KA, McEachern EJ, Davies GJ, Vocadlo DJ
Nat Chem Biol 4 483-90 (2008)
PMID: 18587388

Function and Biology Details

Reaction catalysed: 
[Protein]-3-O-(N-acetyl-beta-D-glucosaminyl)-L-serine + H(2)O = [protein]-L-serine + N-acetyl-D-glucosamine
Biochemical function:
  • not assigned
Biological process:
  • not assigned
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: 737 amino acids
Theoretical weight: 84.59 KDa
Source organism: Bacteroides thetaiotaomicron VPI-5482
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q89ZI2 (Residues: 1-737; Coverage: 100%)
Gene name: BT_4395
Sequence domains:
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand GOL 1 x GOL
Ligand NH4 1 x NH4
Ligand NHT 2 x NHT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: P1
Unit cell:
a: 51.511Å b: 94.503Å c: 99.227Å
α: 104.53° β: 94° γ: 102.89°
R-values:
R R work R free
0.183 0.18 0.224
Expression system: Escherichia coli BL21

Quick links

Citations

100 review citations

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

5 mentions without citation

Synergy of peptide and sugar in O-GlcNAcase substrate recognition.
Schimpl et al. (2012)
4 more