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- PDB-5icp: CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-y... -
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Open data
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Basic information
Entry | Database: PDB / ID: 5icp | ||||||
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Title | CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(5-methyl-imidazo[5,1-b][1,3,4]thiadiazol-2-yl)-methanone | ||||||
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![]() | TRANSFERASE / CDK8 KINASE / CYCLIN C | ||||||
Function / homology | ![]() CKM complex / G0 to G1 transition / negative regulation of triglyceride metabolic process / mediator complex / Generic Transcription Pathway / [RNA-polymerase]-subunit kinase / cyclin-dependent protein serine/threonine kinase regulator activity / RSV-host interactions / negative regulation of Notch signaling pathway / cyclin-dependent protein kinase holoenzyme complex ...CKM complex / G0 to G1 transition / negative regulation of triglyceride metabolic process / mediator complex / Generic Transcription Pathway / [RNA-polymerase]-subunit kinase / cyclin-dependent protein serine/threonine kinase regulator activity / RSV-host interactions / negative regulation of Notch signaling pathway / cyclin-dependent protein kinase holoenzyme complex / cyclin-dependent kinase / cyclin-dependent protein serine/threonine kinase activity / ubiquitin ligase complex / RNA polymerase II CTD heptapeptide repeat kinase activity / SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription / PPARA activates gene expression / NOTCH1 Intracellular Domain Regulates Transcription / Constitutive Signaling by NOTCH1 PEST Domain Mutants / Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants / Transcriptional regulation of white adipocyte differentiation / ubiquitin protein ligase activity / protein kinase activity / protein ubiquitination / phosphorylation / protein serine kinase activity / protein serine/threonine kinase activity / nucleolus / positive regulation of transcription by RNA polymerase II / protein-containing complex / nucleoplasm / ATP binding / identical protein binding / nucleus Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Musil, D. / Blagg, J. / Mallinger, A. / Czodrowski, P. / Schiemann, K. | ||||||
![]() | ![]() Title: Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening. Authors: Czodrowski, P. / Mallinger, A. / Wienke, D. / Esdar, C. / Poschke, O. / Busch, M. / Rohdich, F. / Eccles, S.A. / Ortiz-Ruiz, M.J. / Schneider, R. / Raynaud, F.I. / Clarke, P.A. / Musil, D. / ...Authors: Czodrowski, P. / Mallinger, A. / Wienke, D. / Esdar, C. / Poschke, O. / Busch, M. / Rohdich, F. / Eccles, S.A. / Ortiz-Ruiz, M.J. / Schneider, R. / Raynaud, F.I. / Clarke, P.A. / Musil, D. / Schwarz, D. / Dale, T. / Urbahns, K. / Blagg, J. / Schiemann, K. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 150.1 KB | Display | ![]() |
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PDB format | ![]() | 114 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 803.8 KB | Display | ![]() |
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Full document | ![]() | 805.4 KB | Display | |
Data in XML | ![]() | 25.4 KB | Display | |
Data in CIF | ![]() | 36.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 5idnC ![]() 5idpC ![]() 4f6sS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
-Protein , 2 types, 2 molecules AB
#1: Protein | Mass: 42552.211 Da / Num. of mol.: 1 / Fragment: KINASE DOMAIN, RESIDUES 1-362 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: P49336, cyclin-dependent kinase, [RNA-polymerase]-subunit kinase |
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#2: Protein | Mass: 31656.207 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() |
-Non-polymers , 4 types, 235 molecules ![](data/chem/img/69Z.gif)
![](data/chem/img/EDO.gif)
![](data/chem/img/FMT.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/EDO.gif)
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![](data/chem/img/HOH.gif)
#3: Chemical | ChemComp-69Z / [( | ||||
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#4: Chemical | #5: Chemical | ChemComp-FMT / #6: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.95 Å3/Da / Density % sol: 58.38 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.9 / Details: 20% PEG3350, 0.2 M sodium formate, pH 6.9 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Dec 1, 2013 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.18→84.39 Å / Num. obs: 44584 / % possible obs: 100 % / Observed criterion σ(I): 0 / Redundancy: 8.2 % / Rmerge(I) obs: 0.089 / Net I/σ(I): 16.02 |
Reflection shell | Resolution: 2.18→2.43 Å / Redundancy: 8.4 % / Rmerge(I) obs: 0.554 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4f6s Resolution: 2.18→84.39 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.938 / SU B: 9.218 / SU ML: 0.117 / Cross valid method: THROUGHOUT / ESU R: 0.197 / ESU R Free: 0.166 / 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 52.441 Å2
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Refinement step | Cycle: LAST / Resolution: 2.18→84.39 Å
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Refine LS restraints |
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