2YLY

Sulfonamides as selective Estrogen Receptor beta Agonists.

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.20 Å
  • R-Value Free: 0.275 
  • R-Value Work: 0.235 
  • R-Value Observed: 0.237 

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Literature

Sulfonamides as Selective Oestrogen Receptor Beta Agonists.

Roberts, L.R., Armor, D., Barker, C., Bent, A., Bess, K., Brown, A., Favor, D.A., Ellis, D., Irving, S.L., Mackenny, M., Phillips, C., Pullen, N., Stennett, A., Strand, L., Styles, M.

(2011) Bioorg Med Chem Lett 21: 5680

  • DOI: https://doi.org/10.1016/j.bmcl.2011.08.041
  • Primary Citation of Related Structures:  
    2YLY

  • PubMed Abstract: 

    A series of p-hydroxybenzenesulphonamides ERβ receptor agonists were discovered and several compounds identified had excellent selectivity over the related ERα receptor. One of these, compound 11, had an interesting binding conformation determined by X-ray and represents an excellent starting point in the quest for further selective ERβ agonists.

    • Organizational Affiliation: 

    Worldwide Medicinal Chemistry, Pfizer, Ramsgate Road, Sandwich, Kent CT13 9NJ, UK. lee.roberts@pfizer.com


Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
ESTROGEN RECEPTOR BETA
A, B
240Homo sapiensMutation(s): 0 
UniProt & NIH Common Fund Data Resources
Find proteins for Q92731 (Homo sapiens)
Explore Q92731 
Go to UniProtKB:  Q92731
PHAROS:  Q92731
GTEx:  ENSG00000140009 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ92731
Sequence Annotations
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  • Reference Sequence
Small Molecules
Binding Affinity Annotations 
IDSourceBinding Affinity
SU4 BindingDB:  2YLY EC50: min: 79, max: 101 (nM) from 2 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.20 Å
  • R-Value Free: 0.275 
  • R-Value Work: 0.235 
  • R-Value Observed: 0.237 
  • Space Group: I 4 2 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 116.72α = 90
b = 116.72β = 90
c = 186.66γ = 90
Software Package:
Software NamePurpose
BUSTERrefinement

Structure Validation

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Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2012-06-13
    Type: Initial release