3G04

Crystal structure of the TSH receptor in complex with a thyroid-stimulating autoantibody


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.55 Å
  • R-Value Free: 0.245 
  • R-Value Work: 0.181 
  • R-Value Observed: 0.184 

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Ligand Structure Quality Assessment 


This is version 1.3 of the entry. See complete history


Literature

Crystal structure of the TSH receptor in complex with a thyroid-stimulating autoantibody

Sanders, J.Chirgadze, D.Y.Sanders, P.Baker, S.Sullivan, A.Bhardwaja, A.Bolton, J.Reeve, M.Nakatake, N.Evans, M.Richards, T.Powell, M.Miguel, R.N.Blundell, T.L.Furmaniak, J.Smith, B.R.

(2007) Thyroid 17: 395-410

  • DOI: https://doi.org/10.1089/thy.2007.0034
  • Primary Citation of Related Structures:  
    3G04

  • PubMed Abstract: 

    To analyze interactions between the thyroid-stimulating hormone receptor (TSHR) and a thyroid-stimulating human monoclonal autoantibody (M22) at the molecular level.


  • Organizational Affiliation

    FIRS Laboratories, RSR Ltd., Llanishen, Cardiff, United Kingdom.


Macromolecules
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Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
HUMAN THYROID STIMULATING AUTOANTIBODY M22 LIGHT CHAIN216Homo sapiensMutation(s): 0 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
Sequence Annotations
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  • Reference Sequence
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Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
HUMAN THYROID STIMULATING AUTOANTIBODY M22 HEAVY CHAIN228Homo sapiensMutation(s): 0 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
Sequence Annotations
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  • Reference Sequence
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Entity ID: 3
MoleculeChains Sequence LengthOrganismDetailsImage
Thyrotropin receptor239Homo sapiensMutation(s): 0 
Gene Names: TSHR
UniProt & NIH Common Fund Data Resources
Find proteins for P16473 (Homo sapiens)
Explore P16473 
Go to UniProtKB:  P16473
PHAROS:  P16473
GTEx:  ENSG00000165409 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP16473
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
NAG
Query on NAG

Download Ideal Coordinates CCD File 
D [auth A]
G [auth C]
H [auth C]
I [auth C]
J [auth C]
D [auth A],
G [auth C],
H [auth C],
I [auth C],
J [auth C],
K [auth C]
2-acetamido-2-deoxy-beta-D-glucopyranose
C8 H15 N O6
OVRNDRQMDRJTHS-FMDGEEDCSA-N
ZN
Query on ZN

Download Ideal Coordinates CCD File 
E [auth A],
F [auth A],
L [auth C],
M [auth C],
N [auth C]
ZINC ION
Zn
PTFCDOFLOPIGGS-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.55 Å
  • R-Value Free: 0.245 
  • R-Value Work: 0.181 
  • R-Value Observed: 0.184 
  • Space Group: I 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 43.888α = 90
b = 175.784β = 90
c = 205.806γ = 90
Software Package:
Software NamePurpose
PXGENdata collection
AMoREphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Revision History  (Full details and data files)

  • Version 1.0: 2009-08-04
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Advisory, Version format compliance
  • Version 1.2: 2020-07-29
    Type: Remediation
    Reason: Carbohydrate remediation
    Changes: Advisory, Data collection, Derived calculations, Structure summary
  • Version 1.3: 2023-11-01
    Changes: Data collection, Database references, Refinement description, Structure summary