› 3oq1

X-ray diffraction
2.6Å resolution

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

Released:
DOI: 10.2210/pdb3oq1/pdb
PDB entry 3oq1 coloured by chain, front view.
PDB entry 3oq1 coloured by chain, side view.
PDB entry 3oq1 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
The synthesis and SAR of novel diarylsulfone 11β-HSD1 inhibitors.
Yan X, Wang Z, Sudom A, Cardozo M, DeGraffenreid M, Di Y, Fan P, He X, Jaen JC, Labelle M, Liu J, Ma J, McMinn D, Miao S, Sun D, Tang L, Tu H, Ursu S, Walker N, Ye Q, Powers JP
Bioorg Med Chem Lett 20 7071-5 (2010)
PMID: 20971000

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, C, D
Molecule details ›
Chains: A, B, C, D
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 4 x NAP
1 bound ligand:
Ligand 3OQ 4 x 3OQ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P21
Unit cell:
a: 56.303Å b: 153.398Å c: 73.593Å
α: 90° β: 92.4° γ: 90°
R-values:
R R work R free
0.224 0.22 0.308
Expression system: Escherichia coli

Quick links

Citations

4 citation in other articles

Visible-Light-Promoted C-S Cross-Coupling via Intermolecular Charge Transfer.
Liu et al. (2017)
3 more

1 mention without citation

The effect of the intramolecular C-H⋯O interactions on the conformational preferences of bis-arylsulfones - 5-HT6 receptor antagonists and beyond.
Kalinowska-Tłuścik et al. (2018)