› 2irw

X-ray diffraction
3.1Å resolution

Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) with NADP and Adamantane Ether Inhibitor

Released:
DOI: 10.2210/pdb2irw/pdb
PDB entry 2irw coloured by chain, front view.
PDB entry 2irw coloured by chain, side view.
PDB entry 2irw coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of adamantane ethers as inhibitors of 11beta-HSD-1: Synthesis and biological evaluation.
Patel JR, Shuai Q, Dinges J, Winn M, Pliushchev M, Fung S, Monzon K, Chiou W, Wang J, Pan L, Wagaw S, Engstrom K, Kerdesky FA, Longenecker K, Judge R, Qin W, Imade HM, Stolarik D, Beno DW, Brune M, Chovan LE, Sham HL, Jacobson P, Link JT
Bioorg Med Chem Lett 17 750-5 (2007)
PMID: 17110106

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, E, F, G, H
Molecule details ›
Chains: A, B, C, D, E, F, G, H
Length: 264 amino acids
Theoretical weight: 29.04 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: P28845 (Residues: 26-289; Coverage: 90%)
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 8 x NAP
1 bound ligand:
Ligand NN4 8 x NN4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: R32
Unit cell:
a: 184.537Å b: 184.537Å c: 558.052Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.239 0.237 0.278
Expression system: Not provided

Quick links

Citations

3 review citations

The lipophilic bullet hits the targets: medicinal chemistry of adamantane derivatives.
Wanka et al. (2013)
2 more

9 mentions without citation

Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases.
Kaserer et al. (2015)
8 more