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- PDB-2c3l: Identification of a buried pocket for potent and selective inhibi... -
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Open data
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Basic information
Entry | Database: PDB / ID: 2c3l | ||||||
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Title | Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification | ||||||
![]() | SERINE/THREONINE-PROTEIN KINASE CHK1 | ||||||
![]() | ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() | ||||||
Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Foloppe, N. / Fisher, L.M. / Francis, G. / Howes, R. / Kierstan, P. / Potter, A. | ||||||
![]() | ![]() Title: Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification. Authors: Foloppe, N. / Fisher, L.M. / Francis, G. / Howes, R. / Kierstan, P. / Potter, A. | ||||||
Validation Report | ![]() ![]() ![]() | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmcif format | ![]() ![]() ![]() |
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PDB format | ![]() ![]() |
PDBML Plus | ![]() |
Others | ![]() |
-Related structure data
Related structure data | ![]() 2c3jC ![]() 2c3kC ![]() 1ia8S S: Starting model for refinement C: citing same article ( |
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Similar-shape strucutres |
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Links
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Assembly
Deposited unit | ![]()
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1 |
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Unit cell | γ α β
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Components
#1: Protein | Mass: 34148.148 Da / Num. of mol.: 1 / Fragment: N-TERMINAL KINASE DOMAIN, RESIDUES 1-289 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() |
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#2: Chemical | ChemComp-IDZ / |
#3: Chemical | ChemComp-SO4 / ![]() |
#4: Water | ChemComp-HOH / ![]() |
Compound details | INVOLED IN THE PROCESS OF RESPONSE TO DNA DAMAGE OR THE PRESENCE OF UNREPLICAT |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.55 Å3/Da / Density % sol: 51.47 % |
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Crystal grow![]() | pH: 7.5 / Details: pH 7.50 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Jun 26, 2003 / Details: BLUE OSMIC MIRRORS |
Radiation | Monochromator: CU FILTER / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.35→30 Å / Num. obs: 14217 / % possible obs: 95.1 % / Observed criterion σ(I): 2 / Redundancy: 2 % / Rmerge(I) obs: 0.09 / Net I/σ(I): 9.6 |
Reflection shell | Resolution: 2.35→2.41 Å / Redundancy: 1 % / Rmerge(I) obs: 0.35 / Mean I/σ(I) obs: 3.7 / % possible all: 82.9 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB ENTRY 1IA8 Resolution: 2.35→65.94 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.89 / SU B: 8.495 / SU ML: 0.199 / Cross valid method: THROUGHOUT / ESU R: 0.384 / ESU R Free: 0.292 / Stereochemistry target values: MAXIMUM LIKELIHOOD / 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: 1.4 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 45.92 Å2
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Refinement step | Cycle: LAST / Resolution: 2.35→65.94 Å
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Refine LS restraints |
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