3K6P

Estrogen Related Receptor alpha in Complex with an Ether Based Ligand

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.00 Å
  • R-Value Free: 0.248 
  • R-Value Work: 0.211 
  • R-Value Observed: 0.214 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.3 of the entry. See complete history. 


Literature

Development of Diaryl Ether based ligands for Estrogen Related Receptor alpha as Potential Anti-Diabetic Agents.

Patch, R.J., Searle, L.L., Kim, A.J., De, D., Zhu, X., Askari, H.B., O'Neill, J.C., Abad, M.C., Rentzeperis, D., Geisler, J.G.

To be published.

Macromolecules
Find similar proteins by: 
(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Steroid hormone receptor ERR1248Homo sapiensMutation(s): 0 
Gene Names: ERR1, ESRL1, ESRRA, NR3B1
UniProt & NIH Common Fund Data Resources
Find proteins for P11474 (Homo sapiens)
Explore P11474 
Go to UniProtKB:  P11474
PHAROS:  P11474
GTEx:  ENSG00000173153 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP11474
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
5FB
Query on 5FB
Download Ideal Coordinates CCD File 
B [auth A]4-(4-{[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl}-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile
C19 H13 F3 N2 O4 S
IOTPZQVXYNGZSS-MRXNPFEDSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.00 Å
  • R-Value Free: 0.248 
  • R-Value Work: 0.211 
  • R-Value Observed: 0.214 
  • Space Group: P 65 2 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 103.007α = 90
b = 103.007β = 90
c = 110.017γ = 120
Software Package:
Software NamePurpose
PHENIXrefinement
CNSrefinement
PROTEUM PLUSdata collection
PROTEUM PLUSdata reduction
PROTEUM PLUSdata scaling
CNSphasing

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


View more in-depth experimental data
Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2010-10-20
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Version format compliance
  • Version 1.2: 2019-07-17
    Changes: Data collection, Refinement description
  • Version 1.3: 2023-09-06
    Changes: Data collection, Database references, Derived calculations, Refinement description