+Open data
-Basic information
Entry | Database: PDB / ID: 6tnc | ||||||
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Title | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46 | ||||||
Components | Dual specificity protein kinase TTK | ||||||
Keywords | CELL CYCLE / Kinase / Mps1 | ||||||
Function / homology | Function and homology information protein localization to meiotic spindle midzone / meiotic spindle assembly checkpoint signaling / kinetochore binding / female meiosis chromosome segregation / protein localization to kinetochore / dual-specificity kinase / spindle organization / mitotic spindle assembly checkpoint signaling / protein serine/threonine/tyrosine kinase activity / mitotic spindle organization ...protein localization to meiotic spindle midzone / meiotic spindle assembly checkpoint signaling / kinetochore binding / female meiosis chromosome segregation / protein localization to kinetochore / dual-specificity kinase / spindle organization / mitotic spindle assembly checkpoint signaling / protein serine/threonine/tyrosine kinase activity / mitotic spindle organization / chromosome segregation / kinetochore / spindle / protein tyrosine kinase activity / phosphorylation / protein serine kinase activity / protein serine/threonine kinase activity / positive regulation of cell population proliferation / ATP binding / membrane / identical protein binding / nucleus / cytoplasm Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 Å | ||||||
Authors | Marquardt, T. / Holton, S.J. / Schulze, V.K. / Klar, U. / Kosemund, D. / Siemeister, G. / Bader, B. / Prechtl, S. / Briem, H. / Schirok, H. ...Marquardt, T. / Holton, S.J. / Schulze, V.K. / Klar, U. / Kosemund, D. / Siemeister, G. / Bader, B. / Prechtl, S. / Briem, H. / Schirok, H. / Bohlmann, R. / Nguyen, D. / Fernandez-Montalvan, A. / Boemer, U. / Eberspaecher, U. / Brands, M. / Nussbaum, F. / Koppitz, M. | ||||||
Citation | Journal: J.Med.Chem. / Year: 2020 Title: Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. Authors: Schulze, V.K. / Klar, U. / Kosemund, D. / Wengner, A.M. / Siemeister, G. / Stockigt, D. / Neuhaus, R. / Lienau, P. / Bader, B. / Prechtl, S. / Holton, S.J. / Briem, H. / Marquardt, T. / ...Authors: Schulze, V.K. / Klar, U. / Kosemund, D. / Wengner, A.M. / Siemeister, G. / Stockigt, D. / Neuhaus, R. / Lienau, P. / Bader, B. / Prechtl, S. / Holton, S.J. / Briem, H. / Marquardt, T. / Schirok, H. / Jautelat, R. / Bohlmann, R. / Nguyen, D. / Fernandez-Montalvan, A.E. / Bomer, U. / Eberspaecher, U. / Bruning, M. / Dohr, O. / Raschke, M. / Kreft, B. / Mumberg, D. / Ziegelbauer, K. / Brands, M. / von Nussbaum, F. / Koppitz, M. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6tnc.cif.gz | 124.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6tnc.ent.gz | 95.8 KB | Display | PDB format |
PDBx/mmJSON format | 6tnc.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/tn/6tnc ftp://data.pdbj.org/pub/pdb/validation_reports/tn/6tnc | HTTPS FTP |
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-Related 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: 33850.738 Da / Num. of mol.: 1 / Fragment: KINASE DOMAIN Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: TTK, MPS1, MPS1L1 / Plasmid: PD-ECO3-MPS1 / Production host: Escherichia coli (E. coli) / References: UniProt: P33981, dual-specificity kinase |
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#2: Chemical | ChemComp-O23 / |
#3: Chemical | ChemComp-CL / |
#4: Water | ChemComp-HOH / |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 3.17 Å3/Da / Density % sol: 61.16 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop Details: 1 M AMMONIUMSULFATE, 25% GLYCEROL, 0.1 M MES PH 6.5 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: BESSY / Beamline: 14.2 / Wavelength: 0.91841 Å |
Detector | Type: MAR CCD 130 mm / Detector: CCD / Date: Jun 18, 2008 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.91841 Å / Relative weight: 1 |
Reflection | Resolution: 2.2→77.73 Å / Num. obs: 20596 / % possible obs: 92.5 % / Observed criterion σ(I): 3 / Redundancy: 5.6 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 29 |
Reflection shell | Resolution: 2.2→2.28 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.24 / Mean I/σ(I) obs: 4.3 / Num. unique obs: 244 / % possible all: 63 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: IN HOUSE Resolution: 2.3→77.61 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.944 / SU B: 13.394 / SU ML: 0.152 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.217 / ESU R Free: 0.196 Details: U VALUES : WITH TLS ADDED 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 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 153.9 Å2 / Biso mean: 71.291 Å2 / Biso min: 39.29 Å2
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Refinement step | Cycle: final / Resolution: 2.3→77.61 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.3→2.36 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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Refinement TLS params. | Method: refined / Origin x: 36.78 Å / Origin y: 36.546 Å / Origin z: 30.576 Å
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