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- PDB-5zvk: Crystal Structure of the Human Coronavirus MERS HR1 motif in comp... -
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Open data
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Basic information
Entry | Database: PDB / ID: 5zvk | ||||||
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Title | Crystal Structure of the Human Coronavirus MERS HR1 motif in complex with pan-CoVs inhibitor EK1 | ||||||
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![]() | VIRAL PROTEIN/INHIBITOR / MERS / Spike protein / S2 domain / HR1 motif / pan-Coronavirus / VIRAL PROTEIN-INHIBITOR complex | ||||||
Function / homology | ![]() endocytosis involved in viral entry into host cell / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / membrane fusion / positive regulation of viral entry into host cell / receptor-mediated virion attachment to host cell / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / host cell plasma membrane / virion membrane / membrane Similarity search - Function | ||||||
Biological species | ![]() ![]() synthetic construct (others) | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Yan, L. / Yang, B. / Wilson, I.A. | ||||||
Funding support | ![]()
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![]() | ![]() Title: A pan-coronavirus fusion inhibitor targeting the HR1 domain of human coronavirus spike. Authors: Xia, S. / Yan, L. / Xu, W. / Agrawal, A.S. / Algaissi, A. / Tseng, C.K. / Wang, Q. / Du, L. / Tan, W. / Wilson, I.A. / Jiang, S. / Yang, B. / Lu, L. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 130.7 KB | Display | ![]() |
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PDB format | ![]() | 104.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 467.9 KB | Display | ![]() |
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Full document | ![]() | 470 KB | Display | |
Data in XML | ![]() | 11.6 KB | Display | |
Data in CIF | ![]() | 14.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 5zuvC ![]() 5zvmC ![]() 4modS C: citing same article ( S: Starting model for refinement |
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Similar structure data |
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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: 8561.517 Da / Num. of mol.: 3 / Fragment: UNP residues 984-1062 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Production host: ![]() ![]() #2: Protein/peptide | Mass: 4923.550 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Details: The manually designed EK1 inhibitor was modified from a Coronavirus sequence (UNP P36334 SPIKE_CVHOC, UNP residues 1252-1288). Source: (gene. exp.) synthetic construct (others) / Production host: ![]() ![]() Sequence details | The protein used for crystallization is a HR1-SGGRGG-EK1 fusion protein that contains MERS HR1 ...The protein used for crystallization is a HR1-SGGRGG-EK1 fusion protein that contains MERS HR1 motif, followed by SGGRGG linker, followed by manually designed EK1 peptide. | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.27 Å3/Da / Density % sol: 45.86 % |
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Crystal grow | Temperature: 293 K / Method: evaporation / pH: 7 / Details: 0.2M KSCN, pH 7.0, 20% PEG3350 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jan 3, 2017 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9785 Å / Relative weight: 1 |
Reflection | Resolution: 3.31→25.8 Å / Num. obs: 6009 / % possible obs: 99.9 % / Redundancy: 11.7 % / Biso Wilson estimate: 109 Å2 / CC1/2: 0.897 / Rpim(I) all: 0.036 / Rrim(I) all: 0.122 / Net I/σ(I): 20.7 |
Reflection shell | Resolution: 3.31→3.43 Å / Mean I/σ(I) obs: 2.5 / Num. unique obs: 564 / Rpim(I) all: 0.324 / Rrim(I) all: 0.775 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4mod Resolution: 3.31→25.8 Å / SU ML: 0.44 / Cross valid method: FREE R-VALUE / σ(F): 1.38 / Phase error: 37.17
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | ||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 3.31→25.8 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 3.31→3.43 Å / Rfactor Rfree: 0.318 / Rfactor Rwork: 0.34 | ||||||||||||||||||||||||||||||||||||||||
Refinement TLS params. | Method: refined / Origin x: 36.3284 Å / Origin y: 34.8555 Å / Origin z: 188.4057 Å
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Refinement TLS group | Selection details: all |