› 3rx8

X-ray diffraction
2.56Å resolution

structure of AaCel9A in complex with cellobiose-like isofagomine

Released:
DOI: 10.2210/pdb3rx8/pdb
PDB entry 3rx8 coloured by chain, front view.
PDB entry 3rx8 coloured by chain, side view.
PDB entry 3rx8 coloured by chain, top view.
Source organism: Alicyclobacillus acidocaldarius subsp. acidocaldarius
Primary publication:
A potential fortuitous binding of inhibitors of an inverting family GH9 β-glycosidase derived from isofagomine.
Moréra S, Vigouroux A, Stubbs KA
Org Biomol Chem 9 5945-7 (2011)
PMID: 21785782

Function and Biology Details

Reaction catalysed: 
Endohydrolysis of (1->4)-beta-D-glucosidic linkages in cellulose, lichenin and cereal beta-D-glucans
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-189570 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Endoglucanase Chain: A
Molecule details ›
Chain: A
Length: 537 amino acids
Theoretical weight: 59.03 KDa
Source organism: Alicyclobacillus acidocaldarius subsp. acidocaldarius
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9AJS0 (Residues: 1-537; Coverage: 100%)
Gene name: celA
Sequence domains:
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand CA 1 x CA
Ligand ZN 1 x ZN
Ligand MPD 1 x MPD
Ligand 9MR 2 x 9MR
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SOLEIL BEAMLINE PROXIMA 1
Spacegroup: P21212
Unit cell:
a: 85.41Å b: 129.34Å c: 49.39Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.168 0.164 0.234
Expression system: Escherichia coli

Quick links

Citations

1 citations in other articles

An atypical interaction explains the high-affinity of a non-hydrolyzable S-linked 1,6-α-mannanase inhibitor.
Belz et al. (2017)