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- PDB-7vtc: Crystal structure of MERS main protease in complex with PF07321332 -
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Open data
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Basic information
Entry | Database: PDB / ID: 7vtc | ||||||
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Title | Crystal structure of MERS main protease in complex with PF07321332 | ||||||
![]() | 3C-like proteinase | ||||||
![]() | VIRAL PROTEIN/INHIBITOR / VIRAL PROTEIN-INHIBITOR COMPLEX | ||||||
Function / homology | ![]() host cell membrane / viral genome replication / transferase activity / symbiont-mediated suppression of host ISG15-protein conjugation / G-quadruplex RNA binding / symbiont-mediated perturbation of host ubiquitin-like protein modification / cysteine-type deubiquitinase activity / membrane => GO:0016020 / single-stranded RNA binding / host cell perinuclear region of cytoplasm ...host cell membrane / viral genome replication / transferase activity / symbiont-mediated suppression of host ISG15-protein conjugation / G-quadruplex RNA binding / symbiont-mediated perturbation of host ubiquitin-like protein modification / cysteine-type deubiquitinase activity / membrane => GO:0016020 / single-stranded RNA binding / host cell perinuclear region of cytoplasm / viral protein processing / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / induction by virus of host autophagy / cysteine-type endopeptidase activity / zinc ion binding / identical protein binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Lin, C. / Zhong, F.L. / Zhou, X.L. / Zhang, J. / Li, J. | ||||||
Funding support | 1items
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![]() | ![]() Title: Structural Basis of the Main Proteases of Coronavirus Bound to Drug Candidate PF-07321332. Authors: Li, J. / Lin, C. / Zhou, X. / Zhong, F. / Zeng, P. / Yang, Y. / Zhang, Y. / Yu, B. / Fan, X. / McCormick, P.J. / Fu, R. / Fu, Y. / Jiang, H. / Zhang, J. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 155.4 KB | Display | ![]() |
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PDB format | ![]() | 97 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 837.5 KB | Display | ![]() |
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Full document | ![]() | 843.8 KB | Display | |
Data in XML | ![]() | 23.1 KB | Display | |
Data in CIF | ![]() | 32 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 7vloC ![]() 7vlpC ![]() 7vlqC ![]() 7dr8S 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
#1: Protein | Mass: 35235.246 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Production host: ![]() ![]() References: UniProt: T2B9A8, ubiquitinyl hydrolase 1, SARS coronavirus main proteinase #2: Chemical | ChemComp-4WI / ( | #3: Water | ChemComp-HOH / | Has ligand of interest | Y | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.9 Å3/Da / Density % sol: 57.52 % Description: THE ENTRY CONTAINS FRIEDEL PAIRS IN I_PLUS/MINUS COLUMNS. |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, sitting drop / Details: 0.2M Sodium formate, 0.1M BICINE pH8.5 20% PEG5000 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Oct 25, 2021 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97918 Å / Relative weight: 1 |
Reflection | Resolution: 2.53865625155→48.79 Å / Num. obs: 23783 / % possible obs: 92 % / Redundancy: 5.7 % / Biso Wilson estimate: 47.576322279 Å2 / Rmerge(I) obs: 0.048 / Net I/σ(I): 11.6 |
Reflection shell | Resolution: 2.54→2.68 Å / Rmerge(I) obs: 1.228 / Num. unique obs: 2227 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 7DR8 Resolution: 2.53865625155→48.789 Å / SU ML: 0.394013367685 / Cross valid method: NONE / σ(F): 1.33777064197 / Phase error: 26.420780996 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: 47.4234129007 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.53865625155→48.789 Å
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Refine LS restraints |
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LS refinement shell |
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