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Yorodumi- PDB-2xmy: Discovery and Characterisation of 2-Anilino-4-(thiazol-5-yl) pyri... -
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-Basic information
Entry | Database: PDB / ID: 2xmy | ||||||
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Title | Discovery and Characterisation of 2-Anilino-4-(thiazol-5-yl) pyrimidine Transcriptional CDK Inhibitors as Anticancer Agents | ||||||
Components | CELL DIVISION PROTEIN KINASE 2 | ||||||
Keywords | TRANSFERASE / CELL CYCLE / CDK9 INHIBITOR | ||||||
Function / homology | Function and homology information cyclin A1-CDK2 complex / cyclin E2-CDK2 complex / cyclin E1-CDK2 complex / cyclin A2-CDK2 complex / positive regulation of DNA-templated DNA replication initiation / G2 Phase / cyclin-dependent protein kinase activity / Y chromosome / Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes / positive regulation of heterochromatin formation ...cyclin A1-CDK2 complex / cyclin E2-CDK2 complex / cyclin E1-CDK2 complex / cyclin A2-CDK2 complex / positive regulation of DNA-templated DNA replication initiation / G2 Phase / cyclin-dependent protein kinase activity / Y chromosome / Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2 complexes / positive regulation of heterochromatin formation / p53-Dependent G1 DNA Damage Response / X chromosome / PTK6 Regulates Cell Cycle / regulation of anaphase-promoting complex-dependent catabolic process / Defective binding of RB1 mutants to E2F1,(E2F2, E2F3) / centriole replication / Regulation of APC/C activators between G1/S and early anaphase / centrosome duplication / telomere maintenance in response to DNA damage / G0 and Early G1 / Telomere Extension By Telomerase / cellular response to nitric oxide / Activation of the pre-replicative complex / cyclin-dependent kinase / cyclin-dependent protein serine/threonine kinase activity / TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest / Regulation of MITF-M-dependent genes involved in cell cycle and proliferation / Cajal body / Activation of ATR in response to replication stress / Cyclin E associated events during G1/S transition / Cyclin A/B1/B2 associated events during G2/M transition / cyclin-dependent protein kinase holoenzyme complex / mitotic G1 DNA damage checkpoint signaling / Cyclin A:Cdk2-associated events at S phase entry / condensed chromosome / regulation of mitotic cell cycle / regulation of G2/M transition of mitotic cell cycle / post-translational protein modification / cyclin binding / positive regulation of DNA replication / male germ cell nucleus / meiotic cell cycle / potassium ion transport / DNA Damage/Telomere Stress Induced Senescence / CDK-mediated phosphorylation and removal of Cdc6 / Meiotic recombination / SCF(Skp2)-mediated degradation of p27/p21 / Orc1 removal from chromatin / Transcriptional regulation of granulopoiesis / G1/S transition of mitotic cell cycle / G2/M transition of mitotic cell cycle / Cyclin D associated events in G1 / cellular senescence / Regulation of TP53 Degradation / nuclear envelope / Factors involved in megakaryocyte development and platelet production / Processing of DNA double-strand break ends / Senescence-Associated Secretory Phenotype (SASP) / peptidyl-serine phosphorylation / regulation of gene expression / Regulation of TP53 Activity through Phosphorylation / transcription regulator complex / Ras protein signal transduction / DNA replication / chromosome, telomeric region / endosome / chromatin remodeling / protein phosphorylation / protein domain specific binding / cell division / protein serine kinase activity / DNA repair / protein serine/threonine kinase activity / centrosome / DNA-templated transcription / positive regulation of cell population proliferation / positive regulation of DNA-templated transcription / negative regulation of transcription by RNA polymerase II / magnesium ion binding / signal transduction / nucleoplasm / ATP binding / nucleus / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | HOMO SAPIENS (human) | ||||||
Method | X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 1.9 Å | ||||||
Authors | Wang, S. / Griffiths, G. / Midgley, C.A. / Barnett, A.L. / Cooper, M. / Grabarek, J. / Ingram, L. / Jackson, W. / Kontopidis, G. / McClue, S.J. ...Wang, S. / Griffiths, G. / Midgley, C.A. / Barnett, A.L. / Cooper, M. / Grabarek, J. / Ingram, L. / Jackson, W. / Kontopidis, G. / McClue, S.J. / McInnes, C. / McLachlan, J. / Meades, C. / Mezna, M. / Stuart, I. / Thomas, M.P. / Zheleva, D.I. / Lane, D.P. / Jackson, R.C. / Glover, D.M. / Blake, D.G. / Fischer, P.M. | ||||||
Citation | Journal: Chem.Biol. / Year: 2010 Title: Discovery and Characterisation of 2-Anilino-4-(Thiazol-5-Yl)Pyrimidine Transcriptional Cdk Inhibitors as Anticancer Agents Authors: Wang, S. / Griffiths, G. / Midgley, C.A. / Barnett, A.L. / Cooper, M. / Grabarek, J. / Ingram, L. / Jackson, W. / Kontopidis, G. / Mcclue, S.J. / Mcinnes, C. / Mclachlan, J. / Meades, C. / ...Authors: Wang, S. / Griffiths, G. / Midgley, C.A. / Barnett, A.L. / Cooper, M. / Grabarek, J. / Ingram, L. / Jackson, W. / Kontopidis, G. / Mcclue, S.J. / Mcinnes, C. / Mclachlan, J. / Meades, C. / Mezna, M. / Stuart, I. / Thomas, M.P. / Zheleva, D.I. / Lane, D.P. / Jackson, R.C. / Glover, D.M. / Blake, D.G. / Fischer, P.M. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2xmy.cif.gz | 84.5 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2xmy.ent.gz | 64.4 KB | Display | PDB format |
PDBx/mmJSON format | 2xmy.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 2xmy_validation.pdf.gz | 939.4 KB | Display | wwPDB validaton report |
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Full document | 2xmy_full_validation.pdf.gz | 963.4 KB | Display | |
Data in XML | 2xmy_validation.xml.gz | 19.8 KB | Display | |
Data in CIF | 2xmy_validation.cif.gz | 27.9 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/xm/2xmy ftp://data.pdbj.org/pub/pdb/validation_reports/xm/2xmy | HTTPS FTP |
-Related structure data
Related structure data | 2xnbC 2clxS S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 33976.488 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) HOMO SAPIENS (human) / Cell line (production host): SF9 / Production host: SPODOPTERA FRUGIPERDA (fall armyworm) References: UniProt: P24941, EC: 2.7.1.37, cyclin-dependent kinase |
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#2: Chemical | ChemComp-CDK / |
#3: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 1.84 Å3/Da / Density % sol: 32.5 % / Description: NONE |
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Crystal grow | pH: 6.8 / Details: 10% PEG 3350, NAF, PH 7.0 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU FR-D / Wavelength: 1.5418 |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Oct 10, 2004 / Details: BLUE MAX-FLUX CONFOCAL |
Radiation | Monochromator: NI FILTER / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 1.9→21.78 Å / Num. obs: 21623 / % possible obs: 97.9 % / Observed criterion σ(I): 2 / Redundancy: 3.13 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 7.9 |
Reflection shell | Resolution: 1.9→1.97 Å / Redundancy: 3.08 % / Rmerge(I) obs: 0.42 / Mean I/σ(I) obs: 2.3 / % possible all: 99.8 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 2CLX Resolution: 1.9→40.64 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.936 / SU B: 5.626 / SU ML: 0.16 / Cross valid method: THROUGHOUT / ESU R: 0.193 / ESU R Free: 0.191 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 40.35 Å2
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Refinement step | Cycle: LAST / Resolution: 1.9→40.64 Å
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Refine LS restraints |
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