› 2ilt

X-ray diffraction
2.3Å resolution

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

Released:
DOI: 10.2210/pdb2ilt/pdb
PDB entry 2ilt coloured by chain, front view.
PDB entry 2ilt coloured by chain, side view.
PDB entry 2ilt coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Adamantane sulfone and sulfonamide 11-beta-HSD1 Inhibitors.
Sorensen B, Winn M, Rohde J, Shuai Q, Wang J, Fung S, Monzon K, Chiou W, Stolarik D, Imade H, Pan L, Deng X, Chovan L, Longenecker K, Judge R, Qin W, Brune M, Camp H, Frevert EU, Jacobson P, Link JT
Bioorg Med Chem Lett 17 527-32 (2007)
PMID: 17070044

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 dodecamer
Assembly name:
PDBe Complex ID:
PDB-CPX-151298 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
11-beta-hydroxysteroid dehydrogenase 1 Chain: A
Molecule details ›
Chain: A
Length: 275 amino acids
Theoretical weight: 30.42 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: P28845 (Residues: 24-285; 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 1 x NAP
2 bound ligands:
Ligand NI 2 x NI
Ligand NN1 1 x NN1
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-BM
Spacegroup: I23
Unit cell:
a: 123.871Å b: 123.871Å c: 123.871Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.212 0.209 0.275
Expression system: Not provided

Quick links

Citations

2 review citations

The many faces of the adamantyl group in drug design.
Liu et al. (2011)
1 more

13 mentions without citation

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