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Yorodumi- PDB-1ym4: Crystal structure of human beta secretase complexed with NVP-AMK640 -
+Open data
-Basic information
Entry | Database: PDB / ID: 1ym4 | |||||||||
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Title | Crystal structure of human beta secretase complexed with NVP-AMK640 | |||||||||
Components |
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Keywords | HYDROLASE/HYDROLASE INHIBITOR / BETA-SECRETASE / MEMAPSIN2 / ALZHEIMER'S DISEASE / ASPARTIC PROTEASE / HYDROLASE / 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 / prepulse inhibition / amyloid-beta metabolic process ...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 / prepulse inhibition / amyloid-beta metabolic process / detection of mechanical stimulus involved in sensory perception of pain / cellular response to copper ion / hippocampal mossy fiber to CA3 synapse / presynaptic modulation of chemical synaptic transmission / multivesicular body / response to lead ion / trans-Golgi network / protein processing / recycling endosome / cellular response to amyloid-beta / positive regulation of neuron apoptotic process / synaptic vesicle / late endosome / amyloid-beta binding / peptidase activity / endopeptidase activity / amyloid fibril formation / lysosome / aspartic-type endopeptidase activity / early endosome / endosome membrane / endosome / membrane raft / Amyloid fiber formation / axon / endoplasmic reticulum lumen / dendrite / neuronal cell body / Golgi apparatus / enzyme binding / cell surface / proteolysis / membrane / plasma membrane Similarity search - Function | |||||||||
Biological species | Homo sapiens (human) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.25 Å | |||||||||
Authors | Hanessian, S. / Yun, H. / Hou, Y. / Yang, G. / Bayrakdarian, M. / Therrien, E. / Moitessier, N. / Roggo, S. / Veenstra, S. | |||||||||
Citation | Journal: J.Med.Chem. / Year: 2005 Title: Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimetics Authors: Hanessian, S. / Yun, H. / Hou, Y. / Yang, G. / Bayrakdarian, M. / Therrien, E. / Moitessier, N. / Roggo, S. / Veenstra, S. / Tintelnot-Blomley, M. / Rondeau, J.M. / Ostermeier, C. / Strauss, ...Authors: Hanessian, S. / Yun, H. / Hou, Y. / Yang, G. / Bayrakdarian, M. / Therrien, E. / Moitessier, N. / Roggo, S. / Veenstra, S. / Tintelnot-Blomley, M. / Rondeau, J.M. / Ostermeier, C. / Strauss, A. / Ramage, P. / Paganetti, P. / Neumann, U. / Betschart, C. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1ym4.cif.gz | 247.6 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1ym4.ent.gz | 198.1 KB | Display | PDB format |
PDBx/mmJSON format | 1ym4.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ym/1ym4 ftp://data.pdbj.org/pub/pdb/validation_reports/ym/1ym4 | HTTPS FTP |
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-Related structure data
-Links
-Assembly
Deposited unit |
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1 |
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2 |
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3 |
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Unit cell |
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Details | The biological assembly is a monomer |
-Components
#1: Protein | Mass: 45434.957 Da / Num. of mol.: 3 / Fragment: UNP residues 48-453 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Plasmid: pET24 / Production host: Escherichia coli (E. coli) / References: UniProt: P56817, memapsin 2 #2: Protein/peptide | #3: 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: 2.68 Å3/Da / Density % sol: 54 % |
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Crystal grow | Temperature: 292 K / Method: vapor diffusion, hanging drop / pH: 7.4 Details: PEG 8000, potassium chloride, 1,2-propanediol, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 292.0K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 0.855064 Å |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Dec 19, 2002 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.855064 Å / Relative weight: 1 |
Reflection | Resolution: 2.25→100 Å / Num. all: 68076 / Num. obs: 68076 / % possible obs: 98.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5.1 % / Biso Wilson estimate: 41 Å2 / Rmerge(I) obs: 0.083 / Net I/σ(I): 6.7 |
Reflection shell | Resolution: 2.25→2.33 Å / Redundancy: 4.4 % / Rmerge(I) obs: 0.29 / Num. unique all: 6217 / % possible all: 89 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.25→96.77 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 26040942.67 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 49.7965 Å2 / ksol: 0.321307 e/Å3 | ||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 48.5 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.25→96.77 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.25→2.39 Å / Rfactor Rfree error: 0.013 / Total num. of bins used: 6
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Xplor file |
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