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- PDB-2w9z: Crystal Structure of CDK4 in complex with a D-type cyclin -

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Basic information

Entry
Database: PDB / ID: 2w9z
TitleCrystal Structure of CDK4 in complex with a D-type cyclin
Components
  • CELL DIVISION PROTEIN KINASE 4
  • G1/S-SPECIFIC CYCLIN-D1
KeywordsTRANSFERASE / CYCLIN DEPENDENT KINASE / TRANSFERASE ONCOLOGY / CELL CYCLE / DRUG DESIGN
Function / homology
Function and homology information


cyclin D3-CDK4 complex / cyclin D1-CDK4 complex / cyclin D2-CDK4 complex / Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 / Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 / cyclin D1-CDK6 complex / re-entry into mitotic cell cycle / regulation of transcription initiation by RNA polymerase II / Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6 / Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6 ...cyclin D3-CDK4 complex / cyclin D1-CDK4 complex / cyclin D2-CDK4 complex / Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 / Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 / cyclin D1-CDK6 complex / re-entry into mitotic cell cycle / regulation of transcription initiation by RNA polymerase II / Evasion of Oncogene Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6 / Evasion of Oxidative Stress Induced Senescence Due to Defective p16INK4A binding to CDK4 and CDK6 / Drug-mediated inhibition of CDK4/CDK6 activity / regulation of type B pancreatic cell proliferation / RUNX3 regulates WNT signaling / positive regulation of mammary gland epithelial cell proliferation / response to leptin / cellular response to ionomycin / Transcriptional regulation by RUNX2 / Leydig cell differentiation / cellular response to phorbol 13-acetate 12-myristate / proline-rich region binding / cyclin-dependent protein serine/threonine kinase activator activity / Regulation of RUNX1 Expression and Activity / response to iron ion / mammary gland epithelial cell proliferation / cyclin-dependent protein serine/threonine kinase regulator activity / response to UV-A / response to corticosterone / response to vitamin E / negative regulation of epithelial cell differentiation / fat cell differentiation / PTK6 Regulates Cell Cycle / Defective binding of RB1 mutants to E2F1,(E2F2, E2F3) / microtubule organizing center / response to magnesium ion / Transcriptional Regulation by VENTX / RUNX3 regulates p14-ARF / mammary gland alveolus development / Estrogen-dependent nuclear events downstream of ESR-membrane signaling / positive regulation of G2/M transition of mitotic cell cycle / bicellular tight junction / response to X-ray / positive regulation of G1/S transition of mitotic cell cycle / cyclin-dependent kinase / cyclin-dependent protein serine/threonine kinase activity / Regulation of MITF-M-dependent genes involved in cell cycle and proliferation / endoplasmic reticulum unfolded protein response / cyclin-dependent protein kinase holoenzyme complex / regulation of G2/M transition of mitotic cell cycle / lactation / mitotic G1 DNA damage checkpoint signaling / transcription repressor complex / liver regeneration / cellular response to interleukin-4 / cyclin binding / protein serine/threonine kinase activator activity / Ubiquitin-dependent degradation of Cyclin D / G1/S transition of mitotic cell cycle / response to calcium ion / Oncogene Induced Senescence / Transcriptional regulation of white adipocyte differentiation / Meiotic recombination / Pre-NOTCH Transcription and Translation / SCF(Skp2)-mediated degradation of p27/p21 / response to estrogen / histone deacetylase binding / Wnt signaling pathway / RMTs methylate histone arginines / Transcriptional regulation of granulopoiesis / neuron differentiation / positive regulation of fibroblast proliferation / Cyclin D associated events in G1 / transcription corepressor activity / response to estradiol / cellular response to lipopolysaccharide / regulation of gene expression / Senescence-Associated Secretory Phenotype (SASP) / response to ethanol / Interleukin-4 and Interleukin-13 signaling / nuclear membrane / Oxidative Stress Induced Senescence / transcription regulator complex / Estrogen-dependent gene expression / negative regulation of neuron apoptotic process / protein kinase activity / regulation of cell cycle / response to xenobiotic stimulus / cell division / protein serine kinase activity / positive regulation of cell population proliferation / DNA damage response / protein kinase binding / chromatin / protein-containing complex binding / nucleolus / enzyme binding / negative regulation of transcription by RNA polymerase II / signal transduction / nucleoplasm / ATP binding / nucleus
Similarity search - Function
Cyclin, C-terminal domain / : / Cyclins signature. / Cyclin / Cyclin-like / Cyclin, C-terminal domain / Cyclin_C / Cyclin A; domain 1 / Cyclin, N-terminal / Cyclin, N-terminal domain ...Cyclin, C-terminal domain / : / Cyclins signature. / Cyclin / Cyclin-like / Cyclin, C-terminal domain / Cyclin_C / Cyclin A; domain 1 / Cyclin, N-terminal / Cyclin, N-terminal domain / Cyclin-like / domain present in cyclins, TFIIB and Retinoblastoma / Cyclin-like superfamily / : / Phosphorylase Kinase; domain 1 / Phosphorylase Kinase; domain 1 / Transferase(Phosphotransferase) domain 1 / Transferase(Phosphotransferase); domain 1 / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Protein kinase domain / Serine/Threonine protein kinases, catalytic domain / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily / 2-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
Cyclin-dependent kinase 4 / G1/S-specific cyclin-D1
Similarity search - Component
Biological speciesHOMO SAPIENS (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.45 Å
AuthorsDay, P.J. / Cleasby, A. / Tickle, I.J. / Reilly, M.O. / Coyle, J.E. / Holding, F.P. / McMenamin, R.L. / Yon, J. / Chopra, R. / Lengauer, C. / Jhoti, H.
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2009
Title: Crystal Structure of Human Cdk4 in Complex with a D-Type Cyclin.
Authors: Day, P.J. / Cleasby, A. / Tickle, I.J. / O'Reilly, M. / Coyle, J.E. / Holding, F.P. / Mcmenamin, R.L. / Yon, J. / Chopra, R. / Lengauer, C. / Jhoti, H.
History
DepositionJan 30, 2009Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 10, 2009Provider: repository / Type: Initial release
Revision 1.1May 8, 2011Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Apr 24, 2019Group: Data collection / Other / Source and taxonomy
Category: entity_src_gen / pdbx_database_proc / pdbx_database_status
Item: _entity_src_gen.pdbx_host_org_cell_line / _pdbx_database_status.recvd_author_approval
Revision 1.4Dec 13, 2023Group: Data collection / Database references ...Data collection / Database references / Other / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: G1/S-SPECIFIC CYCLIN-D1
B: CELL DIVISION PROTEIN KINASE 4


Theoretical massNumber of molelcules
Total (without water)63,8212
Polymers63,8212
Non-polymers00
Water3,999222
1


  • Idetical with deposited unit
  • defined by software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2620 Å2
ΔGint-16.7 kcal/mol
Surface area30690 Å2
MethodPQS
Unit cell
Length a, b, c (Å)57.198, 65.011, 188.699
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein G1/S-SPECIFIC CYCLIN-D1 / PRAD1 ONCOGENE / BCL-1 ONCOGENE / D-TYPE CYCLIN


Mass: 29276.309 Da / Num. of mol.: 1 / Fragment: RESIDUES 16-271
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Cell line (production host): Sf21 / Production host: SPODOPTERA FRUGIPERDA (fall armyworm) / References: UniProt: P24385
#2: Protein CELL DIVISION PROTEIN KINASE 4 / CYCLIN-DEPENDENT KINASE 4 / PSK-J3 / CDK4


Mass: 34544.625 Da / Num. of mol.: 1 / Mutation: YES
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Cell line (production host): Sf21 / Production host: SPODOPTERA FRUGIPERDA (fall armyworm) / References: UniProt: P11802, cyclin-dependent kinase
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 222 / Source method: isolated from a natural source / Formula: H2O
Compound detailsENGINEERED RESIDUE IN CHAIN B, GLY 43 TO GLU ENGINEERED RESIDUE IN CHAIN B, GLY 44 TO GLU ...ENGINEERED RESIDUE IN CHAIN B, GLY 43 TO GLU ENGINEERED RESIDUE IN CHAIN B, GLY 44 TO GLU ENGINEERED RESIDUE IN CHAIN B, THR 172 TO ALA
Sequence detailsRESIDUES 15-271 ARE EXPRESSED MUTATIONS G43E G44E T172A DELETION 45 46 47

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.81 Å3/Da / Density % sol: 40 % / Description: NONE

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.931
DetectorType: ADSC CCD / Detector: CCD / Date: Nov 17, 2007
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.931 Å / Relative weight: 1
ReflectionResolution: 2.45→94.5 Å / Num. obs: 26174 / % possible obs: 98.4 % / Observed criterion σ(I): 0 / Redundancy: 3.5 % / Biso Wilson estimate: 52.42 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 6.6
Reflection shellResolution: 2.45→2.58 Å / Rmerge(I) obs: 0.42 / Mean I/σ(I) obs: 1.6 / % possible all: 99.4

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Processing

Software
NameVersionClassification
BUSTER-TNT2.1.1refinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1BLX

1blx


Resolution: 2.45→94.49 Å / Cross valid method: THROUGHOUT / σ(F): 0
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED REGIONS WERE MODELLED STEREOCHEMICALLY WHERE POSSIBLE
RfactorNum. reflection% reflectionSelection details
Rfree0.272 1291 4.9 %RANDOM
Rwork0.225 ---
obs0.228 26174 97.8 %-
Displacement parametersBiso mean: 63.6 Å2
Baniso -1Baniso -2Baniso -3
1--10.45926 Å20 Å20 Å2
2--5.46453 Å20 Å2
3---4.99473 Å2
Refinement stepCycle: LAST / Resolution: 2.45→94.49 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4230 0 0 222 4452
LS refinement shellResolution: 2.45→2.6 Å / Total num. of bins used: 9
RfactorNum. reflection% reflection
Rfree0.3066 209 4.98 %
Rwork0.2413 3991 -
all0.2446 4200 -
obs--97.82 %

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