› 4mpy

X-ray diffraction
1.85Å resolution

1.85 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) from Staphylococcus aureus (IDP00699) in complex with NAD+

Released:
DOI: 10.2210/pdb4mpy/pdb
PDB entry 4mpy coloured by chain, front view.
PDB entry 4mpy coloured by chain, side view.
PDB entry 4mpy coloured by chain, top view.
Source organism: Staphylococcus aureus subsp. aureus COL
Primary publication:
Structure-based mutational studies of substrate inhibition of betaine aldehyde dehydrogenase BetB from Staphylococcus aureus.
Chen C, Joo JC, Brown G, Stolnikova E, Halavaty AS, Savchenko A, Anderson WF, Yakunin AF
Appl Environ Microbiol 80 3992-4002 (2014)
PMID: 24747910

Function and Biology Details

Reaction catalysed: 
An aldehyde + NAD(+) + H(2)O = a carboxylate + 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: 520 amino acids
Theoretical weight: 57.5 KDa
Source organism: Staphylococcus aureus subsp. aureus COL
Expression system: Escherichia coli BL21(DE3)
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 NA 19 x NA
1 modified residue:
Ligand CME 8 x CME

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-D
Spacegroup: P21
Unit cell:
a: 99.866Å b: 159.146Å c: 122.993Å
α: 90° β: 94.79° γ: 90°
R-values:
R R work R free
0.127 0.126 0.167
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Insights into Aldehyde Dehydrogenase Enzymes: A Structural Perspective.
Shortall et al. (2021)
19 other articles

5 mentions without citation

New strategies for the design of folded peptoids revealed by a survey of noncovalent interactions in model systems.
Gorske et al. (2009)
4 more