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Open data
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Basic information
| Entry | Database: PDB / ID: 7ur9 | ||||||
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| Title | SARS-Cov2 Main protease in complex with inhibitor CDD-1845 | ||||||
Components | 3C-like proteinase nsp5 | ||||||
Keywords | HYDROLASE/INHIBITOR / SARS-Cov2 / Main protease / inhibitor / Non-covalent / VIRAL PROTEIN / HYDROLASE-INHIBITOR complex | ||||||
| Function / homology | Function and homology informationprotein guanylyltransferase activity / RNA endonuclease activity producing 3'-phosphomonoesters, hydrolytic mechanism / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / Lyases; Phosphorus-oxygen lyases / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Maturation of replicase proteins / TRAF3-dependent IRF activation pathway / ISG15-specific peptidase activity ...protein guanylyltransferase activity / RNA endonuclease activity producing 3'-phosphomonoesters, hydrolytic mechanism / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / Lyases; Phosphorus-oxygen lyases / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Maturation of replicase proteins / TRAF3-dependent IRF activation pathway / ISG15-specific peptidase activity / Transcription of SARS-CoV-2 sgRNAs / snRNP Assembly / Translation of Replicase and Assembly of the Replication Transcription Complex / Replication of the SARS-CoV-2 genome / Hydrolases; Acting on ester bonds; Exoribonucleases producing 5'-phosphomonoesters / double membrane vesicle viral factory outer membrane / host cell endoplasmic reticulum-Golgi intermediate compartment / SARS coronavirus main proteinase / 5'-3' DNA helicase activity / 3'-5'-RNA exonuclease activity / host cell endosome / symbiont-mediated degradation of host mRNA / mRNA guanylyltransferase / symbiont-mediated suppression of host ISG15-protein conjugation / G-quadruplex RNA binding / symbiont-mediated suppression of host toll-like receptor signaling pathway / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of IRF3 activity / omega peptidase activity / mRNA (guanine-N7)-methyltransferase / methyltransferase cap1 / SARS-CoV-2 modulates host translation machinery / host cell Golgi apparatus / symbiont-mediated suppression of host NF-kappaB cascade / symbiont-mediated perturbation of host ubiquitin-like protein modification / DNA helicase / methyltransferase cap1 activity / ubiquitinyl hydrolase 1 / cysteine-type deubiquitinase activity / mRNA 5'-cap (guanine-N7-)-methyltransferase activity / Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases / single-stranded RNA binding / regulation of autophagy / viral protein processing / lyase activity / host cell perinuclear region of cytoplasm / host cell endoplasmic reticulum membrane / RNA helicase / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / symbiont-mediated suppression of host gene expression / copper ion binding / viral translational frameshifting / symbiont-mediated activation of host autophagy / RNA-directed RNA polymerase / cysteine-type endopeptidase activity / viral RNA genome replication / RNA-directed RNA polymerase activity / DNA-templated transcription / lipid binding / host cell nucleus / SARS-CoV-2 activates/modulates innate and adaptive immune responses / ATP hydrolysis activity / proteolysis / RNA binding / zinc ion binding / ATP binding / membrane Similarity search - Function | ||||||
| Biological species | ![]() | ||||||
| Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.16 Å | ||||||
Authors | Lu, S. / Palzkill, T. | ||||||
| Funding support | United States, 1items
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Citation | Journal: Commun Chem / Year: 2023Title: DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors. Authors: Jimmidi, R. / Chamakuri, S. / Lu, S. / Ucisik, M.N. / Chen, P.J. / Bohren, K.M. / Moghadasi, S.A. / Versteeg, L. / Nnabuife, C. / Li, J.Y. / Qin, X. / Chen, Y.C. / Faver, J.C. / Nyshadham, P. ...Authors: Jimmidi, R. / Chamakuri, S. / Lu, S. / Ucisik, M.N. / Chen, P.J. / Bohren, K.M. / Moghadasi, S.A. / Versteeg, L. / Nnabuife, C. / Li, J.Y. / Qin, X. / Chen, Y.C. / Faver, J.C. / Nyshadham, P. / Sharma, K.L. / Sankaran, B. / Judge, A. / Yu, Z. / Li, F. / Pollet, J. / Harris, R.S. / Matzuk, M.M. / Palzkill, T. / Young, D.W. | ||||||
| History |
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Structure visualization
| Structure viewer | Molecule: Molmil Jmol/JSmol |
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Downloads & links
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Download
| PDBx/mmCIF format | 7ur9.cif.gz | 311.5 KB | Display | PDBx/mmCIF format |
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| PDB format | pdb7ur9.ent.gz | 208.9 KB | Display | PDB format |
| PDBx/mmJSON format | 7ur9.json.gz | Tree view | PDBx/mmJSON format | |
| Others | Other downloads |
-Validation report
| Summary document | 7ur9_validation.pdf.gz | 1.2 MB | Display | wwPDB validaton report |
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| Full document | 7ur9_full_validation.pdf.gz | 1.2 MB | Display | |
| Data in XML | 7ur9_validation.xml.gz | 28.8 KB | Display | |
| Data in CIF | 7ur9_validation.cif.gz | 43.1 KB | Display | |
| Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ur/7ur9 ftp://data.pdbj.org/pub/pdb/validation_reports/ur/7ur9 | HTTPS FTP |
-Related structure data
| Related structure data | ![]() 7urbC ![]() 7us4C ![]() 7k3tS S: Starting model for refinement C: citing same article ( |
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| Similar structure data | Similarity search - Function & homology F&H Search |
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Links
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Assembly
| Deposited unit | ![]()
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Components
| #1: Protein | Mass: 33825.547 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Gene: rep, 1a-1b Production host: ![]() References: UniProt: P0DTD1, SARS coronavirus main proteinase #2: Chemical | #3: Water | ChemComp-HOH / | Has ligand of interest | Y | |
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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: 2.63 Å3/Da / Density % sol: 53.18 % |
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| Crystal grow | Temperature: 295 K / Method: vapor diffusion, hanging drop / Details: 0.2 M Sodium chloride, 20%(w/v) PEG 3350 |
-Data collection
| Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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| Diffraction source | Source: SYNCHROTRON / Site: ALS / Beamline: 8.2.1 / Wavelength: 1.11 Å |
| Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Dec 17, 2020 |
| Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
| Radiation wavelength | Wavelength: 1.11 Å / Relative weight: 1 |
| Reflection | Resolution: 2.16→56.83 Å / Num. obs: 38932 / % possible obs: 99.95 % / Redundancy: 5.8 % / Biso Wilson estimate: 19.74 Å2 / Rmerge(I) obs: 0.119 / Net I/σ(I): 8.2 |
| Reflection shell | Resolution: 2.16→2.237 Å / Rmerge(I) obs: 0.069 / Mean I/σ(I) obs: 4.3 / Num. unique obs: 19638 |
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Processing
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| Refinement | Method to determine structure: MOLECULAR REPLACEMENTStarting model: 7K3T Resolution: 2.16→56.83 Å / SU ML: 0.1843 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 18.9588 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
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| Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Displacement parameters | Biso mean: 25.85 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Refinement step | Cycle: LAST / Resolution: 2.16→56.83 Å
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| Refine LS restraints |
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| LS refinement shell |
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| Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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| Refinement TLS group |
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X-RAY DIFFRACTION
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