1H01

CDK2 in complex with a disubstituted 2, 4-bis anilino pyrimidine CDK4 inhibitor


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.79 Å
  • R-Value Free: 0.219 
  • R-Value Work: 0.190 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.1 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
CYCLIN-DEPENDENT 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 3 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
FBL
Query on FBL

Download Ideal Coordinates CCD File 
E [auth A](2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
C21 H23 Cl2 N5 O2
GNLAGGCSJGJECE-INIZCTEOSA-N
FAL
Query on FAL

Download Ideal Coordinates CCD File 
D [auth A](2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
C21 H23 Cl2 N5 O2
GNLAGGCSJGJECE-MRXNPFEDSA-N
GOL
Query on GOL

Download Ideal Coordinates CCD File 
B [auth A],
C [auth A]
GLYCEROL
C3 H8 O3
PEDCQBHIVMGVHV-UHFFFAOYSA-N
Modified Residues  1 Unique
IDChains TypeFormula2D DiagramParent
KCX
Query on KCX
A
L-PEPTIDE LINKINGC7 H14 N2 O4LYS
Binding Affinity Annotations 
IDSourceBinding Affinity
FAL PDBBind:  1H01 IC50: 2.20e+4 (nM) from 1 assay(s)
BindingDB:  1H01 IC50: 1000 (nM) from 1 assay(s)
Binding MOAD:  1H01 IC50: 2.20e+4 (nM) from 1 assay(s)
FBL Binding MOAD:  1H01 IC50: 2.20e+4 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.79 Å
  • R-Value Free: 0.219 
  • R-Value Work: 0.190 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 53.131α = 90
b = 70.698β = 90
c = 72.483γ = 90
Software Package:
Software NamePurpose
CNXrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2003-07-11
    Type: Initial release
  • Version 1.1: 2011-10-19
    Changes: Derived calculations, Non-polymer description, Other, Structure summary, Version format compliance