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Yorodumi- PDB-3lau: Crystal Structure of Aurora2 kinase in complex with a GSK3beta in... -
+Open data
-Basic information
Entry | Database: PDB / ID: 3lau | ||||||
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Title | Crystal Structure of Aurora2 kinase in complex with a GSK3beta inhibitor | ||||||
Components | Serine/threonine-protein kinase 6 | ||||||
Keywords | TRANSFERASE / Kinase inhibitor complex / ATP-binding / Cell cycle / Cytoplasm / Cytoskeleton / Kinase / Nucleotide-binding / Phosphoprotein / Polymorphism / Serine/threonine-protein kinase / Ubl conjugation | ||||||
Function / homology | Function and homology information Interaction between PHLDA1 and AURKA / regulation of centrosome cycle / axon hillock / spindle assembly involved in female meiosis I / cilium disassembly / positive regulation of oocyte maturation / spindle pole centrosome / histone H3S10 kinase activity / chromosome passenger complex / pronucleus ...Interaction between PHLDA1 and AURKA / regulation of centrosome cycle / axon hillock / spindle assembly involved in female meiosis I / cilium disassembly / positive regulation of oocyte maturation / spindle pole centrosome / histone H3S10 kinase activity / chromosome passenger complex / pronucleus / mitotic centrosome separation / meiotic spindle / germinal vesicle / protein localization to centrosome / anterior/posterior axis specification / centrosome localization / neuron projection extension / spindle organization / positive regulation of mitochondrial fission / mitotic spindle pole / SUMOylation of DNA replication proteins / spindle midzone / regulation of G2/M transition of mitotic cell cycle / centriole / protein serine/threonine/tyrosine kinase activity / AURKA Activation by TPX2 / positive regulation of mitotic nuclear division / positive regulation of mitotic cell cycle / mitotic spindle organization / TP53 Regulates Transcription of Genes Involved in G2 Cell Cycle Arrest / ciliary basal body / regulation of cytokinesis / regulation of signal transduction by p53 class mediator / negative regulation of protein binding / molecular function activator activity / liver regeneration / FBXL7 down-regulates AURKA during mitotic entry and in early mitosis / APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins in late mitosis/early G1 / regulation of protein stability / mitotic spindle / kinetochore / response to wounding / spindle / G2/M transition of mitotic cell cycle / microtubule cytoskeleton / Regulation of PLK1 Activity at G2/M Transition / positive regulation of proteasomal ubiquitin-dependent protein catabolic process / mitotic cell cycle / midbody / peptidyl-serine phosphorylation / basolateral plasma membrane / proteasome-mediated ubiquitin-dependent protein catabolic process / Regulation of TP53 Activity through Phosphorylation / microtubule / protein autophosphorylation / postsynaptic density / non-specific serine/threonine protein kinase / protein kinase activity / protein heterodimerization activity / cell division / protein phosphorylation / negative regulation of gene expression / protein serine kinase activity / protein serine/threonine kinase activity / centrosome / glutamatergic synapse / ubiquitin protein ligase binding / negative regulation of apoptotic process / apoptotic process / protein kinase binding / perinuclear region of cytoplasm / nucleoplasm / ATP binding / nucleus / cytosol Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.1 Å | ||||||
Authors | Maignan, S. / Guilloteau, J.P. / Pouzieux, S. | ||||||
Citation | Journal: Bioorg.Med.Chem.Lett. / Year: 2010 Title: Rational design of potent GSK3beta inhibitors with selectivity for Cdk1 and Cdk2. Authors: Lesuisse, D. / Dutruc-Rosset, G. / Tiraboschi, G. / Dreyer, M.K. / Maignan, S. / Chevalier, A. / Halley, F. / Bertrand, P. / Burgevin, M.C. / Quarteronet, D. / Rooney, T. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3lau.cif.gz | 69.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3lau.ent.gz | 49.9 KB | Display | PDB format |
PDBx/mmJSON format | 3lau.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/la/3lau ftp://data.pdbj.org/pub/pdb/validation_reports/la/3lau | HTTPS FTP |
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-Related structure data
Related structure data | 3lfnC 3lfqC 3lfsC 1mq4S 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: 33342.176 Da / Num. of mol.: 1 / Fragment: UNP residues 125-399 / Mutation: T288D Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: AIK, ARK1, AURA, AURKA, BTAK, STK15, STK6 / Production host: Escherichia coli (E. coli) References: UniProt: O14965, non-specific serine/threonine protein kinase |
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#2: Chemical | ChemComp-OFI / |
#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: 1.94 Å3/Da / Density % sol: 36.63 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: PEG4000 26% - Tris 100mM pH 8.5 - DTT 5mM - MgCl2 1mM - NaAcetate 200mM, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.9 Å |
Detector | Type: ccd / Detector: CCD / Date: Apr 1, 2002 |
Radiation | Monochromator: Diamonds / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9 Å / Relative weight: 1 |
Reflection | Resolution: 2.1→30 Å / Num. obs: 13872 / % possible obs: 92.3 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 3.5 % / Rsym value: 0.061 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 1MQ4 Resolution: 2.1→27.7 Å / Isotropic thermal model: Isotropic / Cross valid method: THROUGHOUT / σ(F): 2 / σ(I): 2 / Stereochemistry target values: Engh & Huber Details: CRYSTAL PACKING INTERACTIONS INDUCE A REARRANGEMENT OF SOME ACTIVATION LOOP RESIDUES (ARG255-HIS257) CLOSE TO THE BINDING SITE. THIS IS NOT OBSERVED IN OTHER CRYSTAL FORM AND CAN HAVE SOME ...Details: CRYSTAL PACKING INTERACTIONS INDUCE A REARRANGEMENT OF SOME ACTIVATION LOOP RESIDUES (ARG255-HIS257) CLOSE TO THE BINDING SITE. THIS IS NOT OBSERVED IN OTHER CRYSTAL FORM AND CAN HAVE SOME IMPACT ON LIGAND BINDING.
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Displacement parameters | Biso mean: 32.2 Å2 | ||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.1→27.7 Å
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