1H07

CDK2 in complex with a disubstituted 4, 6-bis anilino pyrimidine CDK4 inhibitor


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.85 Å
  • R-Value Free: 0.235 
  • R-Value Work: 0.210 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history


Literature

Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines

Beattie, J.F.Breault, G.A.Ellston, R.P.A.Green, S.Jewsbury, P.J.Midgley, C.J.Naven, R.T.Minshull, C.A.Pauptit, R.A.Tucker, J.A.Pease, J.E.

(2003) Bioorg Med Chem Lett 13: 2955

  • DOI: https://doi.org/10.1016/s0960-894x(03)00202-6
  • Primary Citation of Related Structures:  
    1H00, 1H01, 1H07, 1H08, 1V1K

  • PubMed Abstract: 

    Using a high-throughput screening campaign, we identified the 4,6-bis anilino pyrimidines as inhibitors of the cyclin-dependent kinase, CDK4. Herein we describe the further chemical modification and use of X-ray crystallography to develop potent and selective in vitro inhibitors of CDK4.


  • 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 2299Homo sapiensMutation(s): 0 
EC: 2.7.1.37
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 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
MFQ
Query on MFQ

Download Ideal Coordinates CCD File 
C [auth A]((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE
C24 H27 Br N6 O2
UUISESFNPSRBFN-IBGZPJMESA-N
MFP
Query on MFP

Download Ideal Coordinates CCD File 
B [auth A]((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE
C24 H27 Br N6 O2
UUISESFNPSRBFN-LJQANCHMSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
MFP Binding MOAD:  1H07 IC50: 3000 (nM) from 1 assay(s)
BindingDB:  1H07 IC50: 3000 (nM) from 1 assay(s)
MFQ Binding MOAD:  1H07 IC50: 3000 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.85 Å
  • R-Value Free: 0.235 
  • R-Value Work: 0.210 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 53.323α = 90
b = 71.543β = 90
c = 72.55γ = 90
Software Package:
Software NamePurpose
CNXrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Revision History  (Full details and data files)

  • Version 1.0: 2003-07-11
    Type: Initial release
  • Version 1.1: 2011-05-08
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance