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- PDB-3rvi: Structure of Bace-1 (Beta-Secretase) in Complex with 2-((2-Amino-... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3rvi | ||||||
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Title | Structure of Bace-1 (Beta-Secretase) in Complex with 2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexylmethyl)pentanamide | ||||||
![]() | Beta-secretase 1![]() | ||||||
![]() | Hydrolase/Hydrolase Inhibitor / ![]() | ||||||
Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Sickmier, E.A. | ||||||
![]() | ![]() Title: From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1). Authors: Cheng, Y. / Judd, T.C. / Bartberger, M.D. / Brown, J. / Chen, K. / Fremeau, R.T. / Hickman, D. / Hitchcock, S.A. / Jordan, B. / Li, V. / Lopez, P. / Louie, S.W. / Luo, Y. / Michelsen, K. / ...Authors: Cheng, Y. / Judd, T.C. / Bartberger, M.D. / Brown, J. / Chen, K. / Fremeau, R.T. / Hickman, D. / Hitchcock, S.A. / Jordan, B. / Li, V. / Lopez, P. / Louie, S.W. / Luo, Y. / Michelsen, K. / Nixey, T. / Powers, T.S. / Rattan, C. / Sickmier, E.A. / St Jean, D.J. / Wahl, R.C. / Wen, P.H. / Wood, S. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 85.2 KB | Display | ![]() |
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PDB format | ![]() | 68 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
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-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 3rsvC ![]() 3rsxC ![]() 3rthC ![]() 3rtmC ![]() 3rtnC ![]() 3ru1C 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: 45822.445 Da / Num. of mol.: 1 / Fragment: UNP residues 43-453 / Mutation: R14K, R15K Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() | ||||||
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#2: Chemical | ChemComp-IOD / ![]() #3: Chemical | ![]() #4: Chemical | ChemComp-RVI / ( | #5: Water | ChemComp-HOH / | ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.85 Å3/Da / Density % sol: 56.88 % |
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Crystal grow![]() | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.6 Details: 20% (w/v) PEG 5000 monomethylethyl ether (MME), 200mM sodium citrate (pH 6.6) and 200mM sodium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
-Data collection
Diffraction source | Source: ![]() ![]() ![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Aug 28, 2008 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 2.65→20 Å / Num. obs: 15352 / % possible obs: 94.5 % / Redundancy: 9.8 % / Rmerge(I) obs: 0.09 / Χ2: 1.064 / Net I/σ(I): 9.4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell |
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Processing
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Refinement | Method to determine structure![]() ![]() Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES: REFINED INDIVIDUALLY
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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: MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 74.07 Å2 / Biso mean: 33.7719 Å2 / Biso min: 3.45 Å2
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Refinement step | Cycle: LAST / Resolution: 2.65→20 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.65→2.718 Å / Total num. of bins used: 20
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