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Open data
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Basic information
Entry | Database: PDB / ID: 6uj1 | ||||||
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Title | BACE2 mutant in complex with a macrocyclic compound | ||||||
![]() | Beta-secretase 2![]() | ||||||
![]() | PEPTIDE BINDING PROTEIN / ![]() | ||||||
Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Yen, Y.C. / Ghosh, A.K. / Mesecar, A.D. | ||||||
Funding support | ![]()
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![]() | ![]() Title: A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors. Authors: Yen, Y.C. / Kammeyer, A.M. / Tirlangi, J. / Ghosh, A.K. / Mesecar, A.D. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 172 KB | Display | ![]() |
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PDB format | ![]() | 122.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 6uj0C ![]() 2ewyS 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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2 | ![]()
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Unit cell |
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Components
#1: Protein | ![]() Mass: 49441.996 Da / Num. of mol.: 2 / Mutation: E269A Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() #2: Chemical | Has ligand of interest | Y | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.61 Å3/Da / Density % sol: 52.82 % |
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Crystal grow![]() | Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 6 Details: 0.1 M MES (pH6) 1.4 M (NH4)2SO4 6% isopropanol 4% tertbutanol |
-Data collection
Diffraction | Mean temperature: 77 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS3 R CdTe 300K / Detector: PIXEL / Date: Apr 18, 2016 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 3→29.77 Å / Num. obs: 20418 / % possible obs: 99.94 % / Redundancy: 2 % / CC1/2: 1 / Net I/σ(I): 11.22 |
Reflection shell | Resolution: 3.03→3.14 Å / Num. unique obs: 2015 / CC1/2: 0.621 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 2EWY Resolution: 3.03→29.77 Å / Cross valid method: FREE R-VALUE / σ(F): 41.69 / Phase error: 35.136 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 114.69 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 3.03→29.77 Å
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Refine LS restraints |
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LS refinement shell |
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