+Open data
-Basic information
Entry | Database: PDB / ID: 7ops | ||||||
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Title | Crystal structure of haspin in complex with ZW282 (compound 2a) | ||||||
Components | Serine/threonine-protein kinase haspin | ||||||
Keywords | TRANSFERASE / haspin / kinase inhibitor / GSG2 / Structural Genomics / Structural Genomics Consortium / SGC | ||||||
Function / homology | Function and homology information histone H3T3 kinase activity / protein localization to chromosome, centromeric region / mitotic sister chromatid cohesion / mitotic spindle assembly checkpoint signaling / spindle / mitotic cell cycle / chromosome / non-specific serine/threonine protein kinase / protein kinase activity / intracellular signal transduction ...histone H3T3 kinase activity / protein localization to chromosome, centromeric region / mitotic sister chromatid cohesion / mitotic spindle assembly checkpoint signaling / spindle / mitotic cell cycle / chromosome / non-specific serine/threonine protein kinase / protein kinase activity / intracellular signal transduction / protein phosphorylation / protein serine kinase activity / centrosome / nucleoplasm / ATP binding / nucleus / cytoplasm Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.38 Å | ||||||
Authors | Chaikuad, A. / Anizon, F. / Knapp, S. / Structural Genomics Consortium (SGC) | ||||||
Citation | Journal: Eur.J.Med.Chem. / Year: 2022 Title: Synthesis and biological evaluation of Haspin inhibitors: Kinase inhibitory potency and cellular activity. Authors: Zeinyeh, W. / Esvan, Y.J. / Josselin, B. / Defois, M. / Baratte, B. / Knapp, S. / Chaikuad, A. / Anizon, F. / Giraud, F. / Ruchaud, S. / Moreau, P. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7ops.cif.gz | 148.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7ops.ent.gz | 115.2 KB | Display | PDB format |
PDBx/mmJSON format | 7ops.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/op/7ops ftp://data.pdbj.org/pub/pdb/validation_reports/op/7ops | HTTPS FTP |
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-Related structure data
Related structure data | 6g35S S: Starting model for refinement |
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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: 40711.484 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: HASPIN, GSG2 / Plasmid: pNIC28-Bsa4 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): -R3-pRARE2 References: UniProt: Q8TF76, non-specific serine/threonine protein kinase |
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#2: Chemical | ChemComp-07C / |
#3: Chemical | ChemComp-GOL / |
#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: 3.05 Å3/Da / Density % sol: 59.61 % |
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Crystal grow | Temperature: 277.15 K / Method: vapor diffusion, sitting drop / Details: 60% MPD, 0.1M SPG 6.5 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | |||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å | |||||||||||||||||||||||||||
Detector | Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Mar 23, 2019 | |||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 | |||||||||||||||||||||||||||
Reflection | Resolution: 2.38→45.7 Å / Num. obs: 20503 / % possible obs: 99.8 % / Redundancy: 6.6 % / CC1/2: 0.995 / Rmerge(I) obs: 0.157 / Rpim(I) all: 0.071 / Rrim(I) all: 0.185 / Net I/av σ(I): 9.4 / Net I/σ(I): 9.4 | |||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 6G35 Resolution: 2.38→45.7 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.923 / SU B: 13.318 / SU ML: 0.156 / SU R Cruickshank DPI: 0.2507 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.251 / ESU R Free: 0.211 / Stereochemistry target values: MAXIMUM LIKELIHOOD 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: 1.2 Å / Solvent model: MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 96.63 Å2 / Biso mean: 38.815 Å2 / Biso min: 18.81 Å2
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Refinement step | Cycle: final / Resolution: 2.38→45.7 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.38→2.442 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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