› 1mrq

X-ray diffraction
1.59Å resolution

Crystal structure of human 20alpha-HSD in ternary complex with NADP and 20alpha-hydroxy-progesterone

Released:
DOI: 10.2210/pdb1mrq/pdb
PDB entry 1mrq coloured by chain, front view.
PDB entry 1mrq coloured by chain, side view.
PDB entry 1mrq coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Human 20alpha-hydroxysteroid dehydrogenase: crystallographic and site-directed mutagenesis studies lead to the identification of an alternative binding site for C21-steroids.
Couture JF, Legrand P, Cantin L, Luu-The V, Labrie F, Breton R
J Mol Biol 331 593-604 (2003)
PMID: 12899831

Function and Biology Details

Reactions catalysed: 
Indan-1-ol + NAD(P)(+) = indanone + NAD(P)H
17-alpha,20-alpha-dihydroxypregn-4-en-3-one + NAD(P)(+) = 17-alpha-hydroxyprogesterone + NAD(P)H
Androsterone + NAD(P)(+) = 5-alpha-androstane-3,17-dione + NAD(P)H
5-alpha-androstan-3-beta,17-beta-diol + NADP(+) = 17-beta-hydroxy-5-alpha-androstan-3-one + NADPH
A 3-alpha-hydroxysteroid + NAD(P)(+) = a 3-oxosteroid + NAD(P)H
Testosterone + NAD(P)(+) = androst-4-ene-3,17-dione + 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:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-170080 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Aldo-keto reductase family 1 member C1 Chain: A
Molecule details ›
Chain: A
Length: 323 amino acids
Theoretical weight: 36.84 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q04828 (Residues: 2-323; Coverage: 100%)
Gene names: AKR1C1, DDH, DDH1
Sequence domains: Aldo/keto reductase family
Structure domains: NADP-dependent oxidoreductase domain

Ligands and Environments


Cofactor: Ligand NAP 1 x NAP
2 bound ligands:
Ligand STR 1 x STR
Ligand BME 1 x BME
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P212121
Unit cell:
a: 39.65Å b: 83.54Å c: 100.68Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.173 0.173 0.194
Expression system: Escherichia coli BL21

Quick links

Citations

5 review citations

Neurosteroid binding sites on GABA(A) receptors.
Hosie et al. (2007)
4 more

21 mentions without citation

Inhibitors of type 5 17β-hydroxysteroid dehydrogenase (AKR1C3): overview and structural insights.
Byrns et al. (2011)
20 more