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Yorodumi- PDB-5gwz: The structure of Porcine epidemic diarrhea virus main protease in... -
+Open data
-Basic information
Entry | Database: PDB / ID: 5gwz | |||||||||
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Title | The structure of Porcine epidemic diarrhea virus main protease in complex with an inhibitor | |||||||||
Components |
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Keywords | HYDROLASE/HYDROLASE INHIBITOR / PEDV / Main protease / inhibitor / HYDROLASE-HYDROLASE INHIBITOR complex | |||||||||
Function / homology | Function and homology information : / host cell membrane / viral genome replication / transferase activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of IRF3 activity / symbiont-mediated perturbation of host ubiquitin-like protein modification / ubiquitinyl hydrolase 1 / cysteine-type deubiquitinase activity / host cell cytoplasm / Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases ...: / host cell membrane / viral genome replication / transferase activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of IRF3 activity / symbiont-mediated perturbation of host ubiquitin-like protein modification / ubiquitinyl hydrolase 1 / cysteine-type deubiquitinase activity / host cell cytoplasm / Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases / membrane => GO:0016020 / host cell perinuclear region of cytoplasm / viral protein processing / induction by virus of host autophagy / cysteine-type endopeptidase activity / host cell nucleus / RNA binding / zinc ion binding Similarity search - Function | |||||||||
Biological species | Porcine epidemic diarrhea virus CV777 synthetic construct (others) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.444 Å | |||||||||
Authors | Wang, F. / Chen, C. / Yang, K. / Liu, X. / Liu, H. / Xu, Y. / Chen, X. / Liu, X. / Cai, Y. / Yang, H. | |||||||||
Citation | Journal: J. Med. Chem. / Year: 2017 Title: Michael Acceptor-Based Peptidomimetic Inhibitor of Main Protease from Porcine Epidemic Diarrhea Virus Authors: Wang, F. / Chen, C. / Yang, K. / Xu, Y. / Liu, X. / Gao, F. / Liu, H. / Chen, X. / Zhao, Q. / Liu, X. / Cai, Y. / Yang, H. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 5gwz.cif.gz | 248 KB | Display | PDBx/mmCIF format |
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PDB format | pdb5gwz.ent.gz | 198.7 KB | Display | PDB format |
PDBx/mmJSON format | 5gwz.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/gw/5gwz ftp://data.pdbj.org/pub/pdb/validation_reports/gw/5gwz | HTTPS FTP |
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-Related structure data
Related structure data | 2zu2S S: Starting model for refinement |
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Similar 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: 33166.500 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Porcine epidemic diarrhea virus CV777 / Strain: CV777 / Gene: 1a / Production host: Escherichia coli (E. coli) References: UniProt: P0C6V6, Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases #2: Protein/peptide | Type: Peptide-like / Class: Inhibitor / Mass: 680.791 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others) References: N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE #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: 2.59 Å3/Da / Density % sol: 52.47 % |
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, hanging drop Details: 25-29% 2-Propanol, 0.1 M Tris pH 7.5-7.9, 5% PEG8000 PH range: 7.5-7.9 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: Photon Factory / Beamline: BL-5A / Wavelength: 1 Å |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jan 22, 2014 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.44→50 Å / Num. obs: 24884 / % possible obs: 100 % / Redundancy: 5.8 % / Net I/σ(I): 32.6 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 2ZU2 Resolution: 2.444→46.421 Å / SU ML: 0.23 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 23.25
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.444→46.421 Å
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Refine LS restraints |
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LS refinement shell |
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