› 1n46

X-ray diffraction
2.2Å resolution

CRYSTAL STRUCTURE OF HUMAN TR BETA LIGAND-BINDING DOMAIN COMPLEXED WITH A POTENT SUBTYPE-SELECTIVE THYROMIMETIC

Released:
DOI: 10.2210/pdb1n46/pdb
PDB entry 1n46 coloured by chain, front view.
PDB entry 1n46 coloured by chain, side view.
PDB entry 1n46 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of a novel series of 6-azauracil-based thyroid hormone receptor ligands: potent, TR beta subtype-selective thyromimetics.
Dow RL, Schneider SR, Paight ES, Hank RF, Chiang P, Cornelius P, Lee E, Newsome WP, Swick AG, Spitzer J, Hargrove DM, Patterson TA, Pandit J, Chrunyk BA, LeMotte PK, Danley DE, Rosner MH, Ammirati MJ, Simons SP, Schulte GK, Tate BF, DaSilva-Jardine P
Bioorg Med Chem Lett 13 379-82 (2003)
PMID: 12565933

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-145484 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Thyroid hormone receptor beta Chains: A, B
Molecule details ›
Chains: A, B
Length: 258 amino acids
Theoretical weight: 29.15 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P10828 (Residues: 204-461; Coverage: 56%)
Gene names: ERBA2, NR1A2, THR1, THRB
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor

Ligands and Environments

1 bound ligand:
Ligand PFA 2 x PFA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P21
Unit cell:
a: 42.918Å b: 105.315Å c: 55.988Å
α: 90° β: 98.19° γ: 90°
R-values:
R R work R free
0.195 0.192 0.256
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Reactions of Allylmagnesium Reagents with Carbonyl Compounds and Compounds with C═N Double Bonds: Their Diastereoselectivities Generally Cannot Be Analyzed Using the Felkin-Anh and Chelation-Control Models.
Bartolo et al. (2020)
1 more

12 mentions without citation

Variability in docking success rates due to dataset preparation.
Corbeil et al. (2012)
11 more