3TCT

Structure of wild-type TTR in complex with tafamidis


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.30 Å
  • R-Value Free: 0.192 
  • R-Value Work: 0.161 
  • R-Value Observed: 0.163 

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Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history


Literature

Tafamidis, a potent and selective transthyretin kinetic stabilizer that inhibits the amyloid cascade.

Bulawa, C.E.Connelly, S.Devit, M.Wang, L.Weigel, C.Fleming, J.A.Packman, J.Powers, E.T.Wiseman, R.L.Foss, T.R.Wilson, I.A.Kelly, J.W.Labaudiniere, R.

(2012) Proc Natl Acad Sci U S A 109: 9629-9634

  • DOI: https://doi.org/10.1073/pnas.1121005109
  • Primary Citation of Related Structures:  
    3TCT

  • PubMed Abstract: 

    The transthyretin amyloidoses (ATTR) are invariably fatal diseases characterized by progressive neuropathy and/or cardiomyopathy. ATTR are caused by aggregation of transthyretin (TTR), a natively tetrameric protein involved in the transport of thyroxine and the vitamin A-retinol-binding protein complex. Mutations within TTR that cause autosomal dominant forms of disease facilitate tetramer dissociation, monomer misfolding, and aggregation, although wild-type TTR can also form amyloid fibrils in elderly patients. Because tetramer dissociation is the rate-limiting step in TTR amyloidogenesis, targeted therapies have focused on small molecules that kinetically stabilize the tetramer, inhibiting TTR amyloid fibril formation. One such compound, tafamidis meglumine (Fx-1006A), has recently completed Phase II/III trials for the treatment of Transthyretin Type Familial Amyloid Polyneuropathy (TTR-FAP) and demonstrated a slowing of disease progression in patients heterozygous for the V30M TTR mutation. Herein we describe the molecular and structural basis of TTR tetramer stabilization by tafamidis. Tafamidis binds selectively and with negative cooperativity (K(d)s ~2 nM and ~200 nM) to the two normally unoccupied thyroxine-binding sites of the tetramer, and kinetically stabilizes TTR. Patient-derived amyloidogenic variants of TTR, including kinetically and thermodynamically less stable mutants, are also stabilized by tafamidis binding. The crystal structure of tafamidis-bound TTR suggests that binding stabilizes the weaker dimer-dimer interface against dissociation, the rate-limiting step of amyloidogenesis.


  • Organizational Affiliation

    Pfizer Orphan and Genetic Diseases Research Unit, Cambridge, MA 02140, USA. Christine.Bulawa@pfizer.com


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Transthyretin
A, B
127Homo sapiensMutation(s): 0 
Gene Names: PALBTTR
UniProt & NIH Common Fund Data Resources
Find proteins for P02766 (Homo sapiens)
Explore P02766 
Go to UniProtKB:  P02766
PHAROS:  P02766
GTEx:  ENSG00000118271 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP02766
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
3MI
Query on 3MI

Download Ideal Coordinates CCD File 
C [auth A],
D [auth B]
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
C14 H7 Cl2 N O3
TXEIIPDJKFWEEC-UHFFFAOYSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
3MI PDBBind:  3TCT Kd: 3 (nM) from 1 assay(s)
BindingDB:  3TCT Kd: min: 3, max: 2800 (nM) from 8 assay(s)
IC50: min: 1550, max: 3100 (nM) from 3 assay(s)
Binding MOAD:  3TCT Kd: 3 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.30 Å
  • R-Value Free: 0.192 
  • R-Value Work: 0.161 
  • R-Value Observed: 0.163 
  • Space Group: P 21 21 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 42.749α = 90
b = 84.994β = 90
c = 64.334γ = 90
Software Package:
Software NamePurpose
PHASERphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2012-05-30
    Type: Initial release
  • Version 1.1: 2012-08-29
    Changes: Database references
  • Version 1.2: 2023-09-13
    Changes: Data collection, Database references, Derived calculations, Refinement description