› 4itu

X-ray diffraction
1.6Å resolution

Crystal structure of S-2-HYDROXYPROPYL COENZYME M DEHYDROGENASE (S-HPCDH) bound to S-HPC AND NADH

Released:
DOI: 10.2210/pdb4itu/pdb
PDB entry 4itu coloured by chain, front view.
PDB entry 4itu coloured by chain, side view.
PDB entry 4itu coloured by chain, top view.
Source organism: Xanthobacter autotrophicus Py2
Primary publication:
Crystal structures of S-HPCDH reveal determinants of stereospecificity for R- and S-hydroxypropyl-coenzyme M dehydrogenases.
Bakelar JW, Sliwa DA, Johnson SJ
Arch Biochem Biophys 533 62-8 (2013)
PMID: 23474457

Function and Biology Details

Reaction catalysed: 
2-(S)-hydroxypropyl-CoM + NAD(+) = 2-oxopropyl-CoM + NADH
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-108262 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
2-(S)-hydroxypropyl-CoM dehydrogenase 3 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 269 amino acids
Theoretical weight: 27.11 KDa
Source organism: Xanthobacter autotrophicus Py2
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: A7IQH5 (Residues: 1-255; Coverage: 100%)
Gene names: Xaut_5073, xecE3
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments


Cofactor: Ligand NAI 4 x NAI
1 bound ligand:
Ligand 1HS 4 x 1HS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P21212
Unit cell:
a: 116.048Å b: 128.394Å c: 58.394Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.166 0.164 0.194
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 citation in other articles

Characterization of the recombinant (R)- and (S)-hydroxypropyl-coenzyme M dehydrogenases: A case study to augment the teaching of enzyme kinetics and stereoselectivity.
Clark DD. (2019)
1 more

2 mentions without citation

The Potential of Secondary Metabolites from Plants as Drugs or Leads against Protozoan Neglected Diseases-Part III: In-Silico Molecular Docking Investigations.
Ogungbe et al. (2016)
1 more