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- PDB-5zan: Crystal Structure of Aurora-A in complex with a new Quinazoline i... -
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Open data
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Basic information
Entry | Database: PDB / ID: 5zan | ||||||
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Title | Crystal Structure of Aurora-A in complex with a new Quinazoline inhibitor | ||||||
![]() | Aurora kinase A![]() | ||||||
![]() | TRANSFERASE/INHIBITOR / ![]() ![]() | ||||||
Function / homology | ![]() Interaction between PHLDA1 and AURKA / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Cheng, B. / Lu, G. / Zhou, H. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Optimization of Novel Quinazolines as Potent and Orally Bioavailable Aurora Kinase Inhibitors Authors: Long, L. / Peng, W. / Pan, Y. / Cheng, B. / Tu, Z. / Long, Z. / Zhou, H. / Liu, Q. / Lu, G. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 119.1 KB | Display | ![]() |
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PDB format | ![]() | 91.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 4utd S: Starting model for refinement |
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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: 32560.346 Da / Num. of mol.: 1 / Fragment: Catalytic domain, UNP residues 123-403 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Gene: AURKA, AIK, AIRK1, ARK1, AURA, AYK1, BTAK, IAK1, STK15, STK6 Production host: ![]() ![]() ![]() References: UniProt: O14965, ![]() |
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#2: Chemical | ChemComp-9A6 / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.81 Å3/Da / Density % sol: 56.3 % |
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Crystal grow![]() | Temperature: 293 K / Method: evaporation Details: 0.22M Sodium citrate tribasic dihydrate pH 6.0, 10%(v/v) 2-Propanol, 22(w/v) Polyethylene glycol 4,000 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Apr 2, 2016 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.85→50 Å / Num. obs: 9017 / % possible obs: 98.8 % / Redundancy: 11.2 % / Rmerge(I) obs: 0.066 / Net I/σ(I): 54.4 |
Reflection shell | Resolution: 2.85→2.9 Å / Rmerge(I) obs: 0.561 / Mean I/σ(I) obs: 5.8 / Num. unique obs: 428 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 4UTD ![]() 4utd Resolution: 2.85→50 Å / Cor.coef. Fo:Fc: 0.926 / Cor.coef. Fo:Fc free: 0.909 / SU B: 44.874 / SU ML: 0.388 / Cross valid method: THROUGHOUT / ESU R: 1.494 / ESU R Free: 0.397 / 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: 1.2 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 100.013 Å2
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Refinement step | Cycle: 1 / Resolution: 2.85→50 Å
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Refine LS restraints |
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