› 2ipj

X-ray diffraction
1.8Å resolution

Crystal structure of h3alpha-hydroxysteroid dehydrogenase type 3 mutant Y24A in complex with NADP+ and epi-testosterone

Released:
DOI: 10.2210/pdb2ipj/pdb
PDB entry 2ipj coloured by chain, front view.
PDB entry 2ipj coloured by chain, side view.
PDB entry 2ipj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Mouse 17alpha-hydroxysteroid dehydrogenase (AKR1C21) binds steroids differently from other aldo-keto reductases: identification and characterization of amino acid residues critical for substrate binding.
Faucher F, Cantin L, Pereira de Jésus-Tran K, Lemieux M, Luu-The V, Labrie F, Breton R
J Mol Biol 369 525-40 (2007)
PMID: 17442338

Function and Biology Details

Reactions catalysed: 
Indan-1-ol + NAD(P)(+) = indanone + NAD(P)H
Androsterone + NAD(P)(+) = 5-alpha-androstane-3,17-dione + NAD(P)H
A 3-alpha-hydroxysteroid + NAD(P)(+) = a 3-oxosteroid + NAD(P)H
Androstan-3-alpha,17-beta-diol + NAD(+) = 17-beta-hydroxyandrostan-3-one + NADH
17-beta-estradiol + NAD(P)(+) = estrone + NAD(P)H
Trans-1,2-dihydrobenzene-1,2-diol + NADP(+) = catechol + NADPH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assemblies composition:
homo dimer
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156658 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aldo-keto reductase family 1 member C2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 321 amino acids
Theoretical weight: 36.45 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P52895 (Residues: 3-323; Coverage: 99%)
Gene names: AKR1C2, DDH2
Sequence domains: Aldo/keto reductase family
Structure domains: NADP-dependent oxidoreductase domain

Ligands and Environments


Cofactor: Ligand NAP 2 x NAP
4 bound ligands:
Ligand SO4 3 x SO4
Ligand FFA 2 x FFA
Ligand BME 3 x BME
Ligand EDO 7 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE BM30A, null
Spacegroup: R32
Unit cell:
a: 144.788Å b: 144.788Å c: 203.885Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.204 0.204 0.228
Expression system: Escherichia coli

Quick links

Citations

1 review citation

The aldo-keto reductase superfamily and its role in drug metabolism and detoxification.
Barski et al. (2008)
8 other articles

1 mention without citation

Modeling single nucleotide polymorphisms in the human AKR1C1 and AKR1C2 genes: implications for functional and genotyping analyses.
Arthur et al. (2010)