2J4A

Human Thyroid hormone receptor beta ligand binding domain in complex with KB131084


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.20 Å
  • R-Value Free: 0.273 
  • R-Value Work: 0.230 
  • R-Value Observed: 0.230 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.3 of the entry. See complete history


Literature

Thyroid Receptor Ligands. 6. A High Affinity "Direct Antagonist" Selective for the Thyroid Hormone Receptor.

Koehler, K.Gordon, S.Brandt, P.Carlsson, B.Backsbro-Saedi, A.Apelqvist, T.Agback, P.Grover, G.J.Nelson, W.Grynfarb, M.Farnegardh, M.Rehnmark, S.Malm, J.

(2006) J Med Chem 49: 6635

  • DOI: https://doi.org/10.1021/jm060521i
  • Primary Citation of Related Structures:  
    2J4A

  • PubMed Abstract: 

    A new high-affinity thyroid hormone antagonist 6 with druglike properties was designed and synthesized. The compound behaved as an antagonist in a cell transactivation assay, and in a first in vivo experiment in rats.


  • Organizational Affiliation

    Karo Bio AB, Novum, Huddinge SE-141 57, Sweden.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
THYROID HORMONE RECEPTOR BETA-1253Homo sapiensMutation(s): 1 
UniProt & NIH Common Fund Data Resources
Find proteins for P10828 (Homo sapiens)
Explore P10828 
Go to UniProtKB:  P10828
PHAROS:  P10828
GTEx:  ENSG00000151090 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP10828
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
OEF
Query on OEF

Download Ideal Coordinates CCD File 
B [auth A]3,5-DIBROMO-4-(3-ISOPROPYL-PHENOXY)BENZOIC ACID
C18 H18 Br2 O4
DGODJDXDANWOEP-UHFFFAOYSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
OEF BindingDB:  2J4A IC50: min: 0.03, max: 0.11 (nM) from 3 assay(s)
PDBBind:  2J4A IC50: 0.03 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.20 Å
  • R-Value Free: 0.273 
  • R-Value Work: 0.230 
  • R-Value Observed: 0.230 
  • Space Group: C 2 2 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 77.212α = 90
b = 107.422β = 90
c = 67.208γ = 90
Software Package:
Software NamePurpose
CNSrefinement

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2007-09-25
    Type: Initial release
  • Version 1.1: 2011-05-08
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2019-07-24
    Changes: Data collection