› 3pdj

X-ray diffraction
2.3Å resolution

Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase 1 (11b-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor

Released:
DOI: 10.2210/pdb3pdj/pdb
PDB entry 3pdj coloured by chain, front view.
PDB entry 3pdj coloured by chain, side view.
PDB entry 3pdj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis and optimization of novel 4,4-disubstituted cyclohexylbenzamide derivatives as potent 11β-HSD1 inhibitors.
Sun D, Wang Z, Caille S, DeGraffenreid M, Gonzalez-Lopez de Turiso F, Hungate R, Jaen JC, Jiang B, Julian LD, Kelly R, McMinn DL, Kaizerman J, Rew Y, Sudom A, Tu H, Ursu S, Walker N, Willcockson M, Yan X, Ye Q, Powers JP
Bioorg Med Chem Lett 21 405-10 (2011)
PMID: 21093258

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

Assemblies composition:
homo dimer (preferred)
homo tetramer
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: 273 amino acids
Theoretical weight: 30.11 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 3PJ 2 x 3PJ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P3121
Unit cell:
a: 107.044Å b: 107.044Å c: 132.918Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.223 0.211 0.241
Expression system: Escherichia coli

Quick links

Citations

1 review citation

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

2 mentions without citation

Metformin directly targets the H3K27me3 demethylase KDM6A/UTX.
Cuyàs et al. (2018)
1 more