› 3fco

X-ray diffraction
2.65Å resolution

Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase 1 (11b-HSD1) in Complex with Benzamide Inhibitor

Released:
DOI: 10.2210/pdb3fco/pdb
PDB entry 3fco coloured by chain, front view.
PDB entry 3fco coloured by chain, side view.
PDB entry 3fco coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Optimization of novel di-substituted cyclohexylbenzamide derivatives as potent 11 beta-HSD1 inhibitors.
McMinn DL, Rew Y, Sudom A, Caille S, Degraffenreid M, He X, Hungate R, Jiang B, Jaen J, Julian LD, Kaizerman J, Novak P, Sun D, Tu H, Ursu S, Walker NP, Yan X, Ye Q, Wang Z, Powers JP
Bioorg Med Chem Lett 19 1446-50 (2009)
PMID: 19185488

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 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
Molecule details ›
Chains: A, B
Length: 286 amino acids
Theoretical weight: 31.84 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P28845 (Residues: 24-292; 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 NAP 2 x NAP
1 bound ligand:
Ligand IIG 2 x IIG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P3121
Unit cell:
a: 109.185Å b: 109.185Å c: 135.869Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.224 0.222 0.254
Expression system: Escherichia coli

Quick links

Citations

1 review citation

New and unusual scaffolds in medicinal chemistry.
Marson CM. (2011)
6 other articles

4 mentions without citation

Crystal structures of 11β-hydroxysteroid dehydrogenase type 1 and their use in drug discovery.
Thomas et al. (2011)
3 more