+Open data
-Basic information
Entry | Database: PDB / ID: 3s7l | ||||||
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Title | Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors | ||||||
Components | Beta-secretase 1 | ||||||
Keywords | HYDROLASE/HYDROLASE INHIBITOR / Aspartyl protease / Disulfide bond / Protease / HYDROLASE-HYDROLASE INHIBITOR complex | ||||||
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: 2.162 Å | ||||||
Authors | Chopra, R. / Olland, A. / Svenson, K. | ||||||
Citation | Journal: Bioorg.Med.Chem.Lett. / Year: 2011 Title: New pyrazolyl and thienyl aminohydantoins as potent BACE1 inhibitors: Exploring the S2' region. Authors: Malamas, M.S. / Erdei, J. / Gunawan, I. / Barnes, K. / Hui, Y. / Johnson, M. / Robichaud, A. / Zhou, P. / Yan, Y. / Solvibile, W. / Turner, J. / Fan, K.Y. / Chopra, R. / Bard, J. / Pangalos, M.N. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3s7l.cif.gz | 86.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3s7l.ent.gz | 67.5 KB | Display | PDB format |
PDBx/mmJSON format | 3s7l.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/s7/3s7l ftp://data.pdbj.org/pub/pdb/validation_reports/s7/3s7l | HTTPS FTP |
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-Related structure data
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 46440.980 Da / Num. of mol.: 1 / Fragment: UNP residues 46-454 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: BACE1, BACE, KIAA1149 / Production host: Escherichia Coli (E. coli) / References: UniProt: P56817, memapsin 2 |
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#2: Chemical | ChemComp-591 / ( |
#3: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.04 Å3/Da / Density % sol: 39.81 % |
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 5.4 Details: 10-15% PEG 3350, 100 mM NaAcetate pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RU300 / Wavelength: 1.54 Å |
Detector | Type: BRUKER SMART 6000 / Detector: CCD / Date: Jan 20, 2004 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54 Å / Relative weight: 1 |
Reflection | Resolution: 2.162→20 Å / Num. all: 19656 / Num. obs: 17193 / % possible obs: 87 % / Observed criterion σ(F): 1.5 / Observed criterion σ(I): 1.5 |
Reflection shell | Resolution: 2.1621→2.2393 Å / % possible all: 17 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.162→19.95 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 0.02 / σ(F): 0 / Phase error: 25.13 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 36.245 Å2 / ksol: 0.341 e/Å3 | |||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 96.16 Å2 / Biso mean: 33.0364 Å2 / Biso min: 8.11 Å2
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Refinement step | Cycle: LAST / Resolution: 2.162→19.95 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 6
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