› 5js6

X-ray diffraction
2Å resolution

Crystal structure of 17beta-hydroxysteroid dehydrogenase 14 T205 variant in complex with NAD.

Released:
DOI: 10.2210/pdb5js6/pdb
PDB entry 5js6 coloured by chain, front view.
PDB entry 5js6 coloured by chain, side view.
PDB entry 5js6 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
New Insights into Human 17β-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
Bertoletti N, Braun F, Lepage M, Möller G, Adamski J, Heine A, Klebe G, Marchais-Oberwinkler S
J Med Chem 59 6961-7 (2016)
PMID: 27362750

Function and Biology Details

Reaction catalysed: 
17-beta-estradiol + NAD(P)(+) = estrone + NAD(P)H
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-189654 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
17-beta-hydroxysteroid dehydrogenase 14 Chain: A
Molecule details ›
Chain: A
Length: 274 amino acids
Theoretical weight: 28.68 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9BPX1 (Residues: 1-270; Coverage: 100%)
Gene names: DHRS10, HSD17B14, SDR3, SDR47C1, UNQ502/PRO474
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments


Cofactor: Ligand NAD 1 x NAD
3 bound ligands:
Ligand CL 1 x CL
Ligand PG4 1 x PG4
Ligand PGE 1 x PGE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: I23
Unit cell:
a: 130.206Å b: 130.206Å c: 130.206Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.167 0.166 0.191
Expression system: Escherichia coli BL21(DE3)

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Citations

1 review citation

Virtual screening applications in short-chain dehydrogenase/reductase research.
Beck et al. (2017)
1 other article