› 4yyz

X-ray diffraction
3.2Å resolution

11B-HYDROXYSTEROID DEHYDROGENASE TYPE I IN COMPLEX WITH INHIBITOR

Released:
DOI: 10.2210/pdb4yyz/pdb
PDB entry 4yyz coloured by chain, front view.
PDB entry 4yyz coloured by chain, side view.
PDB entry 4yyz coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design of pyrozolo-pyrimidines as 11beta-HSD1 inhibitors through optimisation of molecular electrostatic potential.
Robb GR, Boyd S, Davies CD, Dossiter AG, Goldberg FW, Kemmitt PD, Scott JS, Swales JG
Medchemcomm 6 926-934 (2016)

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:
  • not assigned
Cellular component:
  • not assigned
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: 259 amino acids
Theoretical weight: 28.38 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli 'BL21-Gold(DE3)pLysS AG'
UniProt:
  • Canonical: P28845 (Residues: 26-284; Coverage: 89%)
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 4JX 2 x 4JX
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-4
Spacegroup: P3121
Unit cell:
a: 107.788Å b: 107.788Å c: 136.02Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.22 0.218 0.267
Expression system: Escherichia coli 'BL21-Gold(DE3)pLysS AG'

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