2W05

Structure of CDK2 in complex with an imidazolyl pyrimidine, compound 5b


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.90 Å
  • R-Value Free: 0.293 
  • R-Value Work: 0.230 

wwPDB Validation   3D Report Full Report


This is version 1.3 of the entry. See complete history


Literature

Imidazoles: Sar and Development of a Potent Class of Cyclin-Dependent Kinase Inhibitors.

Anderson, M.Andrews, D.M.Barker, A.J.Brassington, C.A.Breed, J.Byth, K.F.Culshaw, J.D.Finlay, M.R.Fisher, E.Mcmiken, H.H.Green, C.P.Heaton, D.W.Nash, I.A.Newcombe, N.J.Oakes, S.E.Pauptit, R.A.Roberts, A.Stanway, J.J.Thomas, A.P.Tucker, J.A.Walker, M.Weir, H.M.

(2008) Bioorg Med Chem Lett 18: 5487

  • DOI: https://doi.org/10.1016/j.bmcl.2008.09.024
  • Primary Citation of Related Structures:  
    2W05, 2W06

  • PubMed Abstract: 

    An imidazole series of cyclin-dependent kinase (CDK) inhibitors has been developed. Protein inhibitor structure determination has provided an understanding of the emerging structure activity trends for the imidazole series. The introduction of a methyl sulfone at the aniline terminus led to a more orally bioavailable CDK inhibitor that was progressed into clinical development.


  • Organizational Affiliation

    AstraZeneca, Alderley Park, Macclesfield, Cheshire SK10 4TG, UK.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
CELL DIVISION PROTEIN KINASE 2298Homo sapiensMutation(s): 0 
EC: 2.7.11.22
UniProt & NIH Common Fund Data Resources
Find proteins for P24941 (Homo sapiens)
Explore P24941 
Go to UniProtKB:  P24941
PHAROS:  P24941
GTEx:  ENSG00000123374 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP24941
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
FRT
Query on FRT

Download Ideal Coordinates CCD File 
B [auth A]N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE
C20 H26 N6 O3 S
LDXLQEXLXZCYSR-UHFFFAOYSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
FRT Binding MOAD:  2W05 IC50: 1 (nM) from 1 assay(s)
PDBBind:  2W05 IC50: 1 (nM) from 1 assay(s)
BindingDB:  2W05 IC50: 1 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.90 Å
  • R-Value Free: 0.293 
  • R-Value Work: 0.230 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 53.143α = 90
b = 70.313β = 90
c = 71.696γ = 90
Software Package:
Software NamePurpose
CNXrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing

Structure Validation

View Full Validation Report



Entry History 

Revision History  (Full details and data files)

  • Version 1.0: 2008-10-14
    Type: Initial release
  • Version 1.1: 2011-05-07
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2019-04-24
    Changes: Data collection, Other, Source and taxonomy