3EY4

Further studies with the 2-amino-1,3-thiazol-4(5H)-one class of 11-hydroxysteroid dehydrogenase type 1 (11-HSD1) inhibitors: Reducing pregnane X receptor (PXR) activity and exploring activity in a monkey pharmacodynamic model


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.00 Å
  • R-Value Free: 0.319 
  • R-Value Work: 0.219 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.5 of the entry. See complete history


Literature

Further studies with the 2-amino-1,3-thiazol-4(5H)-one class of 11-hydroxysteroid dehydrogenase type 1 (11-HSD1) inhibitors: Reducing pregnane X receptor (PXR) activity and exploring activity in a monkey pharmacodynamic model

Christopher, F.Bartberger, M.D.Bercot, E.A.Chen, M.Cupples, R.Emery, M.Fretland, J.Guram, A.Hale, C.Han, N.H.Hickman, D.Hungate, R.W.Hayashi, M.Komorowski, R.Liu, Q.Y.Matsumoto, G.Jean, D.J.St.Ursu, S.Voniant, M.Xu, G.F.Ye, Q.P.Yuan, C.Zhang, J.D.Zhang, X.P.Tu, H.Wang, M.H.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
11-beta-Hydroxysteroid Dehydrogenase 1
A, B, C, D
275Homo sapiensMutation(s): 1 
Gene Names: HSD11B1HSD11HSD11L
EC: 1.1.1.146
UniProt & NIH Common Fund Data Resources
Find proteins for P28845 (Homo sapiens)
Explore P28845 
Go to UniProtKB:  P28845
PHAROS:  P28845
GTEx:  ENSG00000117594 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP28845
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Binding Affinity Annotations 
IDSourceBinding Affinity
352 BindingDB:  3EY4 Ki: 35 (nM) from 1 assay(s)
IC50: 34 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.00 Å
  • R-Value Free: 0.319 
  • R-Value Work: 0.219 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 49.043α = 90
b = 138.482β = 90
c = 155.336γ = 90
Software Package:
Software NamePurpose
CNXrefinement
SCALEPACKdata scaling
MOLREPphasing
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data collection
DENZOdata reduction

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2008-11-11
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Version format compliance
  • Version 1.2: 2017-10-25
    Changes: Refinement description
  • Version 1.3: 2019-07-24
    Changes: Data collection, Refinement description
  • Version 1.4: 2021-10-20
    Changes: Database references, Derived calculations
  • Version 1.5: 2023-12-27
    Changes: Data collection