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- PDB-4a9s: CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CAR... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4a9s | ||||||
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Title | CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR | ||||||
![]() | SERINE/THREONINE-PROTEIN KINASE CHK2 | ||||||
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Function / homology | ![]() mitotic DNA damage checkpoint signaling / mitotic intra-S DNA damage checkpoint signaling / DNA damage response, signal transduction by p53 class mediator resulting in transcription of p21 class mediator / thymocyte apoptotic process / regulation of protein catabolic process / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Matijssen, C. / Silva-Santisteban, M.C. / Westwood, I.M. / Siddique, S. / Choi, V. / Sheldrake, P. / van Montfort, R.L.M. / Blagg, J. | ||||||
![]() | ![]() Title: Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography. Authors: Matijssen, C. / Silva-Santisteban, M.C. / Westwood, I.M. / Siddique, S. / Choi, V. / Sheldrake, P. / Van Montfort, R.L.M. / Blagg, J. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 129.9 KB | Display | ![]() |
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PDB format | ![]() | 101.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 4a9rC ![]() 4a9tC ![]() 4a9uC ![]() 2wtjS 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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1 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 37111.844 Da / Num. of mol.: 1 / Fragment: KINASE DOMAIN, RESIDUES 210-531 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: O96017, ![]() |
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#2: Chemical | ChemComp-NO3 / ![]() |
#3: Chemical | ChemComp-RU9 / |
#4: Water | ChemComp-HOH / ![]() |
Nonpolymer details | 2-(4-(3-HYDROXYPHE |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.29 Å3/Da / Density % sol: 62.7 % / Description: NONE |
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Crystal grow![]() | Details: 0.1M HEPES PH 7.5, 0.2M MAGNESIUM NITRATE, 8-16% (W/V) PEG 3350 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC CCD / Detector: CCD / Date: Mar 6, 2009 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.66→78.56 Å / Num. obs: 12863 / % possible obs: 98.4 % / Observed criterion σ(I): 1.5 / Redundancy: 3.4 % / Biso Wilson estimate: 69.41 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 11.5 |
Reflection shell | Resolution: 2.66→2.8 Å / Redundancy: 2.9 % / Rmerge(I) obs: 0.45 / Mean I/σ(I) obs: 2.2 / % possible all: 93.9 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB ENTRY 2WTJ Resolution: 2.66→40.104 Å / SU ML: 0.77 / σ(F): 1.36 / Phase error: 21.25 / Stereochemistry target values: MLHL
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Solvent computation | Shrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 52.197 Å2 / ksol: 0.292 e/Å3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters |
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Refinement step | Cycle: LAST / Resolution: 2.66→40.104 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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