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- PDB-2zvv: Crystal structure of Proliferating cellular nuclear antigen 1 and... -

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Basic information

Entry
Database: PDB / ID: 2zvv
TitleCrystal structure of Proliferating cellular nuclear antigen 1 and Short peptide from human P21
Components
  • Cyclin-dependent kinase inhibitor 1Cyclin-dependent kinase inhibitor protein
  • Proliferating cellular nuclear antigen 1
KeywordsDNA BINDING PROTEIN / protein-peptide complex / DNA replication / DNA-binding / Nucleus
Function / homology
Function and homology information


cyclin-dependent protein kinase activating kinase activity / negative regulation of cardiac muscle tissue regeneration / negative regulation of cyclin-dependent protein kinase activity / PCNA-p21 complex / TFAP2 (AP-2) family regulates transcription of cell cycle factors / FOXO-mediated transcription of cell cycle genes / intestinal epithelial cell maturation / : / tissue regeneration / regulation of cell cycle G1/S phase transition ...cyclin-dependent protein kinase activating kinase activity / negative regulation of cardiac muscle tissue regeneration / negative regulation of cyclin-dependent protein kinase activity / PCNA-p21 complex / TFAP2 (AP-2) family regulates transcription of cell cycle factors / FOXO-mediated transcription of cell cycle genes / intestinal epithelial cell maturation / : / tissue regeneration / regulation of cell cycle G1/S phase transition / Transcriptional regulation by RUNX2 / negative regulation of phosphorylation / cyclin-dependent protein serine/threonine kinase inhibitor activity / negative regulation of DNA biosynthetic process / response to arsenic-containing substance / oncogene-induced cell senescence / positive regulation of programmed cell death / Transcriptional activation of cell cycle inhibitor p21 / RUNX3 regulates CDKN1A transcription / AKT phosphorylates targets in the cytosol / DNA damage response, signal transduction by p53 class mediator resulting in transcription of p21 class mediator / stress-induced premature senescence / DNA polymerase processivity factor activity / response to aldosterone / negative regulation of G1/S transition of mitotic cell cycle / response to corticosterone / cellular response to UV-B / molecular function inhibitor activity / protein kinase inhibitor activity / STAT5 activation downstream of FLT3 ITD mutants / p53-Dependent G1 DNA Damage Response / regulation of cyclin-dependent protein serine/threonine kinase activity / regulation of G1/S transition of mitotic cell cycle / Constitutive Signaling by AKT1 E17K in Cancer / mitotic G2 DNA damage checkpoint signaling / negative regulation of vascular associated smooth muscle cell proliferation / regulation of DNA replication / Defective binding of RB1 mutants to E2F1,(E2F2, E2F3) / keratinocyte proliferation / response to X-ray / replicative senescence / cyclin-dependent protein kinase holoenzyme complex / response to hyperoxia / intrinsic apoptotic signaling pathway in response to DNA damage by p53 class mediator / positive regulation of protein kinase activity / animal organ regeneration / TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest / Cyclin E associated events during G1/S transition / DNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrest / positive regulation of B cell proliferation / Cyclin A:Cdk2-associated events at S phase entry / keratinocyte differentiation / response to organonitrogen compound / cellular response to amino acid starvation / regulation of G2/M transition of mitotic cell cycle / Signaling by FLT3 fusion proteins / cyclin binding / intrinsic apoptotic signaling pathway / protein sequestering activity / negative regulation of protein phosphorylation / positive regulation of DNA replication / negative regulation of protein binding / molecular function activator activity / cellular response to ionizing radiation / G1/S transition of mitotic cell cycle / cellular response to gamma radiation / wound healing / DNA Damage/Telomere Stress Induced Senescence / negative regulation of cell growth / response to toxic substance / SCF(Skp2)-mediated degradation of p27/p21 / protein import into nucleus / Transcriptional regulation of granulopoiesis / The role of GTSE1 in G2/M progression after G2 checkpoint / positive regulation of reactive oxygen species metabolic process / Cyclin D associated events in G1 / KEAP1-NFE2L2 pathway / positive regulation of fibroblast proliferation / cellular senescence / cellular response to heat / Neddylation / heart development / fibroblast proliferation / Senescence-Associated Secretory Phenotype (SASP) / Interleukin-4 and Interleukin-13 signaling / Ras protein signal transduction / in utero embryonic development / DNA replication / nuclear body / regulation of cell cycle / response to xenobiotic stimulus / positive regulation of protein phosphorylation / negative regulation of cell population proliferation / negative regulation of gene expression / DNA damage response / ubiquitin protein ligase binding / protein-containing complex binding / nucleolus / negative regulation of apoptotic process / protein kinase binding
Similarity search - Function
Cyclin-dependent kinase inhibitor 1 / Cyclin-dependent kinase inhibitor domain / Cyclin-dependent kinase inhibitor domain superfamily / Cyclin-dependent kinase inhibitor / Box / Proliferating Cell Nuclear Antigen / Proliferating Cell Nuclear Antigen - #10 / Proliferating cell nuclear antigen signature 2. / Proliferating cell nuclear antigen, PCNA, conserved site / Proliferating cell nuclear antigen signature 1. ...Cyclin-dependent kinase inhibitor 1 / Cyclin-dependent kinase inhibitor domain / Cyclin-dependent kinase inhibitor domain superfamily / Cyclin-dependent kinase inhibitor / Box / Proliferating Cell Nuclear Antigen / Proliferating Cell Nuclear Antigen - #10 / Proliferating cell nuclear antigen signature 2. / Proliferating cell nuclear antigen, PCNA, conserved site / Proliferating cell nuclear antigen signature 1. / Proliferating cell nuclear antigen, PCNA / Proliferating cell nuclear antigen, PCNA, N-terminal / Proliferating cell nuclear antigen, PCNA, C-terminal / Proliferating cell nuclear antigen, N-terminal domain / Proliferating cell nuclear antigen, C-terminal domain / : / Alpha Beta
Similarity search - Domain/homology
Cyclin-dependent kinase inhibitor 1 / Proliferating cellular nuclear antigen 1
Similarity search - Component
Biological speciesArabidopsis thaliana (thale cress)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å
AuthorsStrzalka, W. / Oyama, T. / Tori, K. / Morikawa, K.
CitationJournal: Protein Sci. / Year: 2009
Title: Crystal structures of the Arabidopsis thaliana proliferating cell nuclear antigen 1 and 2 proteins complexed with the human p21 C-terminal segment
Authors: Strzalka, W. / Oyama, T. / Tori, K. / Morikawa, K.
History
DepositionNov 21, 2008Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jun 2, 2009Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Nov 1, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Proliferating cellular nuclear antigen 1
B: Proliferating cellular nuclear antigen 1
Y: Cyclin-dependent kinase inhibitor 1
X: Cyclin-dependent kinase inhibitor 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)66,7666
Polymers66,5744
Non-polymers1922
Water3,855214
1
A: Proliferating cellular nuclear antigen 1
X: Cyclin-dependent kinase inhibitor 1
hetero molecules

A: Proliferating cellular nuclear antigen 1
X: Cyclin-dependent kinase inhibitor 1
hetero molecules

A: Proliferating cellular nuclear antigen 1
X: Cyclin-dependent kinase inhibitor 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)100,1499
Polymers99,8616
Non-polymers2883
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_765-y+2,x-y+1,z1
crystal symmetry operation3_675-x+y+1,-x+2,z1
Buried area8580 Å2
ΔGint-90 kcal/mol
Surface area34280 Å2
MethodPISA
2
B: Proliferating cellular nuclear antigen 1
Y: Cyclin-dependent kinase inhibitor 1
hetero molecules

B: Proliferating cellular nuclear antigen 1
Y: Cyclin-dependent kinase inhibitor 1
hetero molecules

B: Proliferating cellular nuclear antigen 1
Y: Cyclin-dependent kinase inhibitor 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)100,1499
Polymers99,8616
Non-polymers2883
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_665-y+1,x-y+1,z1
crystal symmetry operation3_565-x+y,-x+1,z1
Buried area9070 Å2
ΔGint-97 kcal/mol
Surface area36790 Å2
MethodPISA
Unit cell
Length a, b, c (Å)111.010, 111.010, 403.903
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number155
Space group name H-MH32

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Components

#1: Protein Proliferating cellular nuclear antigen 1 / PCNA 1


Mass: 30507.812 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Arabidopsis thaliana (thale cress) / Plasmid: pET15b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q9M7Q7
#2: Protein/peptide Cyclin-dependent kinase inhibitor 1 / Cyclin-dependent kinase inhibitor protein / p21 / CDK-interacting protein 1 / Melanoma differentiation-associated protein 6 / MDA-6


Mass: 2779.233 Da / Num. of mol.: 2 / Fragment: UNP residues 139-160 / Source method: obtained synthetically / Details: A synthetic fragment 139-160 of the human p21/WAF1 / References: UniProt: P38936
#3: Chemical ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO4
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 214 / Source method: isolated from a natural source / Formula: H2O

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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: 3.6 Å3/Da / Density % sol: 65.81 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 4.5
Details: 100mM citric acid, 1.8M ammonium salfate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SPring-8 / Beamline: BL38B1 / Wavelength: 1 Å
DetectorType: RIGAKU JUPITER 210 / Detector: CCD / Date: Oct 13, 2008
RadiationMonochromator: Fixed exit Si 111 double crystal monochromator
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2→50 Å / Num. obs: 65251 / % possible obs: 99.9 % / Observed criterion σ(I): 0 / Redundancy: 11.2 % / Biso Wilson estimate: 23 Å2 / Rmerge(I) obs: 0.055 / Net I/σ(I): 17.3
Reflection shellResolution: 2→2.07 Å / Redundancy: 11.2 % / Rmerge(I) obs: 0.381 / Mean I/σ(I) obs: 5.1 / Num. unique all: 65251 / % possible all: 100

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Processing

Software
NameVersionClassification
CNS1.1refinement
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling
CNSphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1AXC

1axc


Resolution: 2→29.56 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 193314.59 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
RfactorNum. reflection% reflectionSelection details
Rfree0.245 3242 5.1 %RANDOM
Rwork0.232 ---
obs0.232 63800 97.7 %-
Solvent computationSolvent model: FLAT MODEL / Bsol: 42.5258 Å2 / ksol: 0.36268 e/Å3
Displacement parametersBiso mean: 37.6 Å2
Baniso -1Baniso -2Baniso -3
1-1.17 Å21.81 Å20 Å2
2--1.17 Å20 Å2
3----2.34 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.29 Å0.26 Å
Luzzati d res low-5 Å
Luzzati sigma a0.19 Å0.15 Å
Refinement stepCycle: LAST / Resolution: 2→29.56 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4158 0 10 214 4382
Refine LS restraints
Refine-IDTypeDev idealDev ideal target
X-RAY DIFFRACTIONc_bond_d0.007
X-RAY DIFFRACTIONc_bond_d_na
X-RAY DIFFRACTIONc_bond_d_prot
X-RAY DIFFRACTIONc_angle_d
X-RAY DIFFRACTIONc_angle_d_na
X-RAY DIFFRACTIONc_angle_d_prot
X-RAY DIFFRACTIONc_angle_deg1.3
X-RAY DIFFRACTIONc_angle_deg_na
X-RAY DIFFRACTIONc_angle_deg_prot
X-RAY DIFFRACTIONc_dihedral_angle_d27
X-RAY DIFFRACTIONc_dihedral_angle_d_na
X-RAY DIFFRACTIONc_dihedral_angle_d_prot
X-RAY DIFFRACTIONc_improper_angle_d1.19
X-RAY DIFFRACTIONc_improper_angle_d_na
X-RAY DIFFRACTIONc_improper_angle_d_prot
X-RAY DIFFRACTIONc_mcbond_it1.331.5
X-RAY DIFFRACTIONc_mcangle_it2.182
X-RAY DIFFRACTIONc_scbond_it2.172
X-RAY DIFFRACTIONc_scangle_it3.32.5
LS refinement shellResolution: 2→2.13 Å / Rfactor Rfree error: 0.012 / Total num. of bins used: 6
RfactorNum. reflection% reflection
Rfree0.278 512 5 %
Rwork0.245 9651 -
obs--94.7 %
Xplor file
Refine-IDSerial noParam fileTopol file
X-RAY DIFFRACTION1protein_rep.paramprotein.top
X-RAY DIFFRACTION2water.paramwater.top
X-RAY DIFFRACTION3ion.paramion.top

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