+Open data
-Basic information
Entry | Database: PDB / ID: 3l5b | ||||||
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Title | Structure of BACE Bound to SCH713601 | ||||||
Components | Beta-secretase 1 | ||||||
Keywords | HYDROLASE / BACE1 / Alzheimers / Alternative splicing / Aspartyl protease / Disulfide bond / Endoplasmic reticulum / Endosome / Glycoprotein / Golgi apparatus / Membrane / Polymorphism / Protease / Transmembrane / Zymogen | ||||||
Function / homology | Function and homology information memapsin 2 / Golgi-associated vesicle lumen / signaling receptor ligand precursor processing / beta-aspartyl-peptidase activity / amyloid precursor protein catabolic process / amyloid-beta formation / membrane protein ectodomain proteolysis / cellular response to manganese ion / amyloid-beta metabolic process / prepulse inhibition ...memapsin 2 / Golgi-associated vesicle lumen / signaling receptor ligand precursor processing / beta-aspartyl-peptidase activity / amyloid precursor protein catabolic process / amyloid-beta formation / membrane protein ectodomain proteolysis / cellular response to manganese ion / amyloid-beta metabolic process / prepulse inhibition / detection of mechanical stimulus involved in sensory perception of pain / cellular response to copper ion / presynaptic modulation of chemical synaptic transmission / hippocampal mossy fiber to CA3 synapse / multivesicular body / response to lead ion / trans-Golgi network / recycling endosome / protein processing / cellular response to amyloid-beta / positive regulation of neuron apoptotic process / synaptic vesicle / late endosome / peptidase activity / amyloid-beta binding / endopeptidase activity / amyloid fibril formation / lysosome / aspartic-type endopeptidase activity / early endosome / endosome membrane / endosome / membrane raft / Amyloid fiber formation / endoplasmic reticulum lumen / axon / neuronal cell body / dendrite / Golgi apparatus / enzyme binding / cell surface / proteolysis / membrane / plasma membrane Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 1.8 Å | ||||||
Authors | Strickland, C. / Zhu, Z. | ||||||
Citation | Journal: J.Med.Chem. / Year: 2010 Title: Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation Authors: Zhu, Z. / Sun, Z.Y. / Ye, Y. / Voigt, J. / Strickland, C. / Smith, E.M. / Cumming, J. / Wang, L. / Wong, J. / Wang, Y.S. / Wyss, D.F. / Chen, X. / Kuvelkar, R. / Kennedy, M.E. / Favreau, L. ...Authors: Zhu, Z. / Sun, Z.Y. / Ye, Y. / Voigt, J. / Strickland, C. / Smith, E.M. / Cumming, J. / Wang, L. / Wong, J. / Wang, Y.S. / Wyss, D.F. / Chen, X. / Kuvelkar, R. / Kennedy, M.E. / Favreau, L. / Parker, E. / McKittrick, B.A. / Stamford, A. / Czarniecki, M. / Greenlee, W. / Hunter, J.C. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3l5b.cif.gz | 181.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3l5b.ent.gz | 148.2 KB | Display | PDB format |
PDBx/mmJSON format | 3l5b.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/l5/3l5b ftp://data.pdbj.org/pub/pdb/validation_reports/l5/3l5b | HTTPS FTP |
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-Related structure data
Related structure data | 3l58C 3l59C 3l5cC 3l5dC 3l5eC 3l5fC C: citing same article (ref.) |
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Similar structure data |
-Links
-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: 46249.926 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: BACE, BACE1, KIAA1149 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P56817, memapsin 2 #2: Chemical | #3: Chemical | #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.73 Å3/Da / Density % sol: 54.9 % |
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Crystal grow | Temperature: 277 K / Method: hanging drop / Details: Hanging Drop, temperature 277K |
-Data collection
Diffraction | Mean temperature: 95 K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RUH3R / Wavelength: 1.54 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Mar 27, 2003 / Details: osmic mirrors | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 1.54 Å / Relative weight: 1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 1.8→45.04 Å / Num. obs: 94281 / % possible obs: 99.9 % / Rmerge(I) obs: 0.06 / Χ2: 1.262 / Net I/σ(I): 13.8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell |
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.8→45.04 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.83 / σ(F): 0
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Displacement parameters | Biso max: 80.2 Å2 / Biso min: 8.07 Å2 | ||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.8→45.04 Å
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Refine LS restraints |
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Xplor file |
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