› 4qn2

X-ray diffraction
2.6Å resolution

2.6 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) G234S mutant from Staphylococcus aureus (IDP00699) in complex with NAD+ and BME-free Cys289

Released:
DOI: 10.2210/pdb4qn2/pdb
PDB entry 4qn2 coloured by chain, front view.
PDB entry 4qn2 coloured by chain, side view.
PDB entry 4qn2 coloured by chain, top view.
Source organism: Staphylococcus aureus subsp. aureus COL
Primary publication:
Structural and functional analysis of betaine aldehyde dehydrogenase from Staphylococcus aureus.
Halavaty AS, Rich RL, Chen C, Joo JC, Minasov G, Dubrovska I, Winsor JR, Myszka DG, Duban M, Shuvalova L, Yakunin AF, Anderson WF
Acta Crystallogr D Biol Crystallogr 71 1159-75 (2015)
PMID: 25945581

Function and Biology Details

Reaction catalysed: 
Betaine aldehyde + NAD(+) + H(2)O = betaine + NADH
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-101636 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aldehyde dehydrogenase domain-containing protein Chains: A, B, C, D, E, F, G, H
Molecule details ›
Chains: A, B, C, D, E, F, G, H
Length: 517 amino acids
Theoretical weight: 57.15 KDa
Source organism: Staphylococcus aureus subsp. aureus COL
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: A0A0H2X0S3 (Residues: 1-496; Coverage: 100%)
Gene names: SACOL2628, betB
Sequence domains: Aldehyde dehydrogenase family
Structure domains:

Ligands and Environments


Cofactor: Ligand NAD 8 x NAD
1 bound ligand:
Ligand ACT 1 x ACT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P21
Unit cell:
a: 88.592Å b: 168.368Å c: 144.523Å
α: 90° β: 104.92° γ: 90°
R-values:
R R work R free
0.186 0.184 0.219
Expression system: Escherichia coli BL21

Quick links

Citations

1 review citation

Redox regulation by reversible protein S-thiolation in Gram-positive bacteria.
Imber et al. (2019)
8 other articles

1 mention without citation

Structural and functional analysis of betaine aldehyde dehydrogenase from Staphylococcus aureus.
Halavaty et al. (2015)