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- PDB-2xez: Crystal structure of checkpoint kinase 1 (Chk1) in complex with i... -
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Basic information
Entry | Database: PDB / ID: 2xez | ||||||
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Title | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | ||||||
![]() | SERINE/THREONINE-PROTEIN KINASE CHK1 | ||||||
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Function / homology | ![]() negative regulation of G0 to G1 transition / apoptotic process involved in development / histone H3T11 kinase activity / negative regulation of DNA biosynthetic process / negative regulation of mitotic nuclear division / mitotic G2/M transition checkpoint / regulation of mitotic centrosome separation / inner cell mass cell proliferation / regulation of double-strand break repair via homologous recombination / negative regulation of gene expression, epigenetic ...negative regulation of G0 to G1 transition / apoptotic process involved in development / histone H3T11 kinase activity / negative regulation of DNA biosynthetic process / negative regulation of mitotic nuclear division / mitotic G2/M transition checkpoint / regulation of mitotic centrosome separation / inner cell mass cell proliferation / regulation of double-strand break repair via homologous recombination / negative regulation of gene expression, epigenetic / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Matthews, T.P. / McHardy, T. / Klair, S. / Boxall, K. / Fisher, M. / Cherry, M. / Allen, C.E. / Addison, G.J. / Ellard, J. / Aherne, G.W. ...Matthews, T.P. / McHardy, T. / Klair, S. / Boxall, K. / Fisher, M. / Cherry, M. / Allen, C.E. / Addison, G.J. / Ellard, J. / Aherne, G.W. / Westwood, I.M. / vanMontfort, R. / Garrett, M.D. / Reader, J.C. / Collins, I. | ||||||
![]() | ![]() Title: Design and Evaluation of 3,6-Di(Hetero)Aryl Imidazo[1,2-A]Pyrazines as Inhibitors of Checkpoint and Other Kinases. Authors: Matthews, T.P. / Mchardy, T. / Klair, S. / Boxall, K. / Fisher, M. / Cherry, M. / Allen, C.E. / Addison, G.J. / Ellard, J. / Aherne, G.W. / Westwood, I.M. / Montfort, R.V. / Garrett, M.D. / ...Authors: Matthews, T.P. / Mchardy, T. / Klair, S. / Boxall, K. / Fisher, M. / Cherry, M. / Allen, C.E. / Addison, G.J. / Ellard, J. / Aherne, G.W. / Westwood, I.M. / Montfort, R.V. / Garrett, M.D. / Reader, J.C. / Collins, I. #1: ![]() Title: Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening. Authors: Matthews, T.P. / Klair, S. / Burns, S. / Boxall, K. / Cherry, M. / Fisher, M. / Westwood, I.M. / Walton, M.I. / Mchardy, T. / Cheung, K.J. / Van Montfort, R. / Williams, D. / Aherne, G.W. / ...Authors: Matthews, T.P. / Klair, S. / Burns, S. / Boxall, K. / Cherry, M. / Fisher, M. / Westwood, I.M. / Walton, M.I. / Mchardy, T. / Cheung, K.J. / Van Montfort, R. / Williams, D. / Aherne, G.W. / Garrett, M.D. / Reader, J. / Collins, I. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 120.6 KB | Display | ![]() |
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PDB format | ![]() | 93.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 2xeyC ![]() 2xf0C ![]() 2wmwS 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
#1: Protein | Mass: 33042.988 Da / Num. of mol.: 1 / Fragment: KINASE DOMAIN, RESIDUES 1-289 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: O14757, ![]() | ||||
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#2: Chemical | ChemComp-XEZ / | ||||
#3: Chemical | ChemComp-EDO / ![]() #4: Water | ChemComp-HOH / | ![]() Nonpolymer details | 3-(1H-PYRAZOL-3-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1, 2-A]PYRAZINE (XEZ): PYRAZOL-3-YL MAY BE MODELLED ...3-(1H-PYRAZOL-3-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1, 2-A]PYRAZINE (XEZ): PYRAZOL-3-YL MAY BE MODELLED IN EITHER ORIENTATIO | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.7 Å3/Da / Density % sol: 54.3 % / Description: NONE |
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Crystal grow![]() | Details: DL-MALIC ACID/PEG3350 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU CCD / Detector: CCD / Date: May 11, 2006 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.25→44.7 Å / Num. obs: 15276 / % possible obs: 96.4 % / Observed criterion σ(I): 1.5 / Redundancy: 2.6 % / Biso Wilson estimate: 37.53 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 8.6 |
Reflection shell | Resolution: 2.25→2.37 Å / Redundancy: 2.6 % / Rmerge(I) obs: 0.48 / Mean I/σ(I) obs: 1.6 / % possible all: 98.6 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB ENTRY 2WMW Resolution: 2.25→36.918 Å / SU ML: 0.35 / σ(F): 1.34 / Phase error: 22.52 / Stereochemistry target values: MLHL Details: PYRAZOL-3-YL MOIETY CAN BE MODELED IN EITHER CO-PLANAR CONFORMATION.
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 63.592 Å2 / ksol: 0.378 e/Å3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters |
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Refinement step | Cycle: LAST / Resolution: 2.25→36.918 Å
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Refine LS restraints |
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LS refinement shell |
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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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