› 4is2

X-ray diffraction
1.9Å resolution

Crystal structure of the apo form of a 3alpha-hydroxysteroid dehydrogenase (BaiA2) associated with secondary bile acid synthesis from Clostridium scindens VPI12708 at 1.90 A resolution

Released:
DOI: 10.2210/pdb4is2/pdb
PDB entry 4is2 coloured by chain, front view.
PDB entry 4is2 coloured by chain, side view.
PDB entry 4is2 coloured by chain, top view.
Source organism: [Clostridium] scindens
Entry author: Joint Center for Structural Genomics (JCSG)

Function and Biology Details

Reaction catalysed: 
A 3-alpha-hydroxy bile acid CoA ester + NAD(+) = a 3-oxo bile acid CoA ester + NADH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-148557 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
3alpha-hydroxy bile acid-CoA-ester 3-dehydrogenase 2 Chain: A
Molecule details ›
Chain: A
Length: 268 amino acids
Theoretical weight: 29.34 KDa
Source organism: [Clostridium] scindens
Expression system: Escherichia coli
UniProt:
  • Canonical: P19337 (Residues: 1-249; Coverage: 100%)
Gene name: baiA2
Sequence domains: short chain dehydrogenase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments

1 bound ligand:
Ligand CL 1 x CL
1 modified residue:
Ligand MSE 10 x MSE

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: I222
Unit cell:
a: 54.041Å b: 93.178Å c: 105.443Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.163 0.162 0.187
Expression system: Escherichia coli

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