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- PDB-8c3d: Sulfonated Calpeptin is a promising drug candidate against SARS-C... -
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Open data
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Basic information
Entry | Database: PDB / ID: 8c3d | ||||||||||||
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Title | Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections | ||||||||||||
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![]() | HYDROLASE / cathepsin / inhibitor | ||||||||||||
Function / homology | ![]() cathepsin K / mononuclear cell differentiation / intramembranous ossification / negative regulation of cartilage development / cellular response to zinc ion starvation / RUNX1 regulates transcription of genes involved in differentiation of keratinocytes / thyroid hormone generation / endolysosome lumen / Trafficking and processing of endosomal TLR / proteoglycan binding ...cathepsin K / mononuclear cell differentiation / intramembranous ossification / negative regulation of cartilage development / cellular response to zinc ion starvation / RUNX1 regulates transcription of genes involved in differentiation of keratinocytes / thyroid hormone generation / endolysosome lumen / Trafficking and processing of endosomal TLR / proteoglycan binding / Activation of Matrix Metalloproteinases / cysteine-type endopeptidase activator activity involved in apoptotic process / mitophagy / fibronectin binding / Collagen degradation / collagen catabolic process / extracellular matrix disassembly / cysteine-type peptidase activity / bone resorption / cellular response to transforming growth factor beta stimulus / collagen binding / MHC class II antigen presentation / Degradation of the extracellular matrix / lysosomal lumen / proteolysis involved in protein catabolic process / positive regulation of apoptotic signaling pathway / response to insulin / response to organic cyclic compound / cellular response to tumor necrosis factor / response to ethanol / lysosome / immune response / apical plasma membrane / external side of plasma membrane / cysteine-type endopeptidase activity / intracellular membrane-bounded organelle / serine-type endopeptidase activity / proteolysis / extracellular space / extracellular region / nucleoplasm Similarity search - Function | ||||||||||||
Biological species | ![]() synthetic construct (others) | ||||||||||||
Method | ![]() ![]() ![]() | ||||||||||||
![]() | Loboda, J. / Karnicar, K. / Lindic, N. / Usenik, A. / Lieske, J. / Meents, A. / Guenther, S. / Reinke, P.Y.A. / Falke, S. / Ewert, W. / Turk, D. | ||||||||||||
Funding support | ![]()
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![]() | ![]() Title: Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Authors: Reinke, P.Y.A. / de Souza, E.E. / Gunther, S. / Falke, S. / Lieske, J. / Ewert, W. / Loboda, J. / Herrmann, A. / Rahmani Mashhour, A. / Karnicar, K. / Usenik, A. / Lindic, N. / Sekirnik, A. ...Authors: Reinke, P.Y.A. / de Souza, E.E. / Gunther, S. / Falke, S. / Lieske, J. / Ewert, W. / Loboda, J. / Herrmann, A. / Rahmani Mashhour, A. / Karnicar, K. / Usenik, A. / Lindic, N. / Sekirnik, A. / Botosso, V.F. / Santelli, G.M.M. / Kapronezai, J. / de Araujo, M.V. / Silva-Pereira, T.T. / Filho, A.F.S. / Tavares, M.S. / Florez-Alvarez, L. / de Oliveira, D.B.L. / Durigon, E.L. / Giaretta, P.R. / Heinemann, M.B. / Hauser, M. / Seychell, B. / Bohler, H. / Rut, W. / Drag, M. / Beck, T. / Cox, R. / Chapman, H.N. / Betzel, C. / Brehm, W. / Hinrichs, W. / Ebert, G. / Latham, S.L. / Guimaraes, A.M.S. / Turk, D. / Wrenger, C. / Meents, A. | ||||||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 75.2 KB | Display | ![]() |
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PDB format | ![]() | Display | ![]() | |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 434.3 KB | Display | ![]() |
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Full document | ![]() | 435.3 KB | Display | |
Data in XML | ![]() | 12.8 KB | Display | |
Data in CIF | ![]() | 19 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 7qgwC ![]() 7qkaC ![]() 7qkbC ![]() 7qkcC ![]() 7z3tC ![]() 7z3uC ![]() 7z58C ![]() 6qbsS S: Starting model for refinement C: citing same article ( |
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Similar structure data | Similarity search - Function & homology ![]() |
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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 on special symmetry positions |
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Components
#1: Protein | Mass: 23523.480 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() |
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#2: Protein/peptide | Type: Peptide-like / Class: Inhibitor / Mass: 362.464 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others) / References: BIRD: PRD_002387 |
#3: Chemical | ChemComp-CA / |
#4: Water | ChemComp-HOH / |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.32 Å3/Da / Density % sol: 46.98 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / Details: 30 % PEG-3350, 0.2 M CaCL2 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Dec 16, 2022 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2→50 Å / Num. obs: 14939 / % possible obs: 98.9 % / Redundancy: 5.89 % / CC1/2: 0.997 / Net I/σ(I): 23.32 |
Reflection shell | Resolution: 2→2.12 Å / Num. unique obs: 2322 / CC1/2: 0.961 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 6QBS Resolution: 2→34.94 Å / Cor.coef. Fo:Fc: 0.0947 / Cor.coef. Fo:Fc free: 0.0493 / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 21.8 / Stereochemistry target values: ML
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Solvent computation | Solvent model: MASK FLAT BULK SOLVENT MODEL / Bsol: 15.39 Å2 / ksol: 0.32 e/Å3 | |||||||||||||||||||||||||
Displacement parameters | Biso max: 52.54 Å2 / Biso mean: 11.37 Å2 / Biso min: 1 Å2
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Refinement step | Cycle: LAST / Resolution: 2→34.94 Å
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LS refinement shell | Resolution: 2→2.03 Å / Total num. of bins used: 20
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