› 2rbe

X-ray diffraction
1.9Å resolution

The discovery of 2-anilinothiazolones as 11beta-HSD1 inhibitors

Released:
DOI: 10.2210/pdb2rbe/pdb
PDB entry 2rbe coloured by chain, front view.
PDB entry 2rbe coloured by chain, side view.
PDB entry 2rbe coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
The discovery of 2-anilinothiazolones as 11beta-HSD1 inhibitors.
Yuan C, St Jean DJ, Liu Q, Cai L, Li A, Han N, Moniz G, Askew B, Hungate RW, Johansson L, Tedenborg L, Pyring D, Williams M, Hale C, Chen M, Cupples R, Zhang J, Jordan S, Bartberger MD, Sun Y, Emery M, Wang M, Fotsch C
Bioorg Med Chem Lett 17 6056-61 (2007)
PMID: 17919905

Function and Biology Details

Reactions catalysed: 
An 11-beta-hydroxysteroid + NADP(+) = an 11-oxosteroid + NADPH
A 7-beta-hydroxysteroid + NADP(+) = a 7-oxosteroid + 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-151298 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
11-beta-hydroxysteroid dehydrogenase 1 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 275 amino acids
Theoretical weight: 30.49 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P28845 (Residues: 25-292; Coverage: 92%)
Gene names: HSD11, HSD11B1, HSD11L, SDR26C1
Sequence domains: short chain dehydrogenase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments


Cofactor: Ligand NDP 4 x NDP
1 bound ligand:
Ligand ZMG 4 x ZMG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P212121
Unit cell:
a: 48.906Å b: 138.66Å c: 155.827Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.219 0.219 0.264
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Controlled microwave heating in modern organic synthesis: highlights from the 2004-2008 literature.
Kappe et al. (2009)
3 more

6 mentions without citation

A medicinal chemist's guide to molecular interactions.
Bissantz et al. (2010)
5 more