› 4is3

X-ray diffraction
2Å resolution

Crystal structure of a 3alpha-hydroxysteroid dehydrogenase (BaiA2) associated with secondary bile acid synthesis from Clostridium scindens VPI12708 in complex with a putative NAD(+)-OH- adduct at 2.0 A resolution

Released:
DOI: 10.2210/pdb4is3/pdb
PDB entry 4is3 coloured by chain, front view.
PDB entry 4is3 coloured by chain, side view.
PDB entry 4is3 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 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
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


Cofactor: Ligand NAD 4 x NAD
2 bound ligands:
Ligand UNL 4 x UNL
Ligand ACT 2 x ACT
1 modified residue:
Ligand MSE 40 x MSE

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P21
Unit cell:
a: 68.512Å b: 92.891Å c: 82.915Å
α: 90° β: 90.78° γ: 90°
R-values:
R R work R free
0.153 0.152 0.182
Expression system: Escherichia coli

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