› 1xjb

X-ray diffraction
1.9Å resolution

Crystal structure of human type 3 3alpha-hydroxysteroid dehydrogenase in complex with NADP(H), citrate and acetate molecules

Released:
DOI: 10.2210/pdb1xjb/pdb
PDB entry 1xjb coloured by chain, front view.
PDB entry 1xjb coloured by chain, side view.
PDB entry 1xjb coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Comparison of crystal structures of human type 3 3alpha-hydroxysteroid dehydrogenase reveals an "induced-fit" mechanism and a conserved basic motif involved in the binding of androgen.
Couture JF, de Jésus-Tran KP, Roy AM, Cantin L, Côté PL, Legrand P, Luu-The V, Labrie F, Breton R
Protein Sci 14 1485-97 (2005)
PMID: 15929998

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 domain:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156659 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aldo-keto reductase family 1 member C2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 325 amino acids
Theoretical weight: 36.96 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P52895 (Residues: 2-323; Coverage: 100%)
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
5 bound ligands:
Ligand ACT 3 x ACT
Ligand EDO 2 x EDO
Ligand CIT 1 x CIT
Ligand BME 1 x BME
Ligand SO4 2 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: R32
Unit cell:
a: 143.12Å b: 143.12Å c: 204.31Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.175 0.174 0.199
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Aldo-keto reductase (AKR) superfamily: genomics and annotation.
Mindnich et al. (2009)
1 more

3 mentions without citation

Identification of a novel NADH-specific aldo-keto reductase using sequence and structural homologies.
Di Luccio et al. (2006)
2 more