› 5o72

X-ray diffraction
1.91Å resolution

17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal quinoline based inhibitor

Released:
DOI: 10.2210/pdb5o72/pdb
PDB entry 5o72 coloured by chain, front view.
PDB entry 5o72 coloured by chain, side view.
PDB entry 5o72 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based design and profiling of novel 17β-HSD14 inhibitors.
Braun F, Bertoletti N, Möller G, Adamski J, Frotscher M, Guragossian N, Madeira Gírio PA, Le Borgne M, Ettouati L, Falson P, Müller S, Vollmer G, Heine A, Klebe G, Marchais-Oberwinkler S
Eur J Med Chem 155 61-76 (2018)
PMID: 29859505

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

Ligands and Environments


Cofactor: Ligand NAD 1 x NAD
2 bound ligands:
Ligand NA 1 x NA
Ligand 9MH 1 x 9MH
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: I422
Unit cell:
a: 92.151Å b: 92.151Å c: 133.191Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.172 0.17 0.213
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 citation in other articles

Analogues of Natural Chalcones as Efficient Inhibitors of AKR1C3.
Möller et al. (2022)
1 more