› 5o7c

X-ray diffraction
1.6Å resolution

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

Released:
DOI: 10.2210/pdb5o7c/pdb
PDB 5o7c coloured by chain and viewed from the front.
PDB 5o7c coloured by chain and viewed from the side.
PDB 5o7c coloured by chain and viewed from the top.
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)
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
3 bound ligands:
Ligand NA 1 x NA
Ligand BGC 1 x BGC
Ligand 9N2 1 x 9N2
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: I422
Unit cell:
a: 91.222Å b: 91.222Å c: 131.883Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.161 0.16 0.187
Expression system: Escherichia coli BL21(DE3)

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