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- PDB-7vpp: Structures of a deltacoronavirus spike protein bound to porcine a... -

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Basic information

Entry
Database: PDB / ID: 7vpp
TitleStructures of a deltacoronavirus spike protein bound to porcine and human receptors indicate the risk of virus adaptation to humans
Components
  • Aminopeptidase
  • Spike protein
KeywordsHYDROLASE/VIRAL PROTEIN / Porcine Deltacoronavirus / receptor / cross-species transmission / VIRAL PROTEIN / HYDROLASE-VIRAL PROTEIN complex
Function / homology
Function and homology information


Hydrolases; Acting on peptide bonds (peptidases); Aminopeptidases / peptide catabolic process / metalloaminopeptidase activity / host cell membrane / peptide binding / endocytosis involved in viral entry into host cell / regulation of blood pressure / membrane => GO:0016020 / receptor-mediated virion attachment to host cell / fusion of virus membrane with host plasma membrane ...Hydrolases; Acting on peptide bonds (peptidases); Aminopeptidases / peptide catabolic process / metalloaminopeptidase activity / host cell membrane / peptide binding / endocytosis involved in viral entry into host cell / regulation of blood pressure / membrane => GO:0016020 / 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 / virion membrane / signal transduction / proteolysis / zinc ion binding / plasma membrane / cytoplasm
Similarity search - Function
Spike glycoprotein S1, coronavirus / Coronavirus spike glycoprotein S1 / Aminopeptidase N-type / ERAP1-like C-terminal domain / ERAP1-like C-terminal domain / Aminopeptidase N-like , N-terminal domain / Peptidase M1, alanine aminopeptidase/leukotriene A4 hydrolase / Peptidase M1, membrane alanine aminopeptidase / Spike glycoprotein S2, coronavirus, C-terminal / Peptidase family M1 domain ...Spike glycoprotein S1, coronavirus / Coronavirus spike glycoprotein S1 / Aminopeptidase N-type / ERAP1-like C-terminal domain / ERAP1-like C-terminal domain / Aminopeptidase N-like , N-terminal domain / Peptidase M1, alanine aminopeptidase/leukotriene A4 hydrolase / Peptidase M1, membrane alanine aminopeptidase / Spike glycoprotein S2, coronavirus, C-terminal / Peptidase family M1 domain / Peptidase M1 N-terminal domain / Coronavirus spike glycoprotein S2, intravirion / Aminopeptidase N-like , N-terminal domain superfamliy / Peptidase M4/M1, CTD superfamily / Spike glycoprotein S2, coronavirus, heptad repeat 1 / Spike glycoprotein S2, coronavirus, heptad repeat 2 / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 2 (HR2) region profile. / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 1 (HR1) region profile. / Spike glycoprotein S2 superfamily, coronavirus / Spike glycoprotein S2, coronavirus / Coronavirus spike glycoprotein S2 / Coronavirus spike glycoprotein S1, C-terminal / Coronavirus spike glycoprotein S1, C-terminal
Similarity search - Domain/homology
Spike protein / Aminopeptidase
Similarity search - Component
Biological speciesSus scrofa (pig)
Porcine deltacoronavirus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.69 Å
AuthorsJi, W. / Xu, Y. / Zhang, S.
Funding support China, 1items
OrganizationGrant numberCountry
National Natural Science Foundation of China (NSFC)32000659 China
CitationJournal: Nat Commun / Year: 2022
Title: Structures of a deltacoronavirus spike protein bound to porcine and human receptors.
Authors: Ji, W. / Peng, Q. / Fang, X. / Li, Z. / Li, Y. / Xu, C. / Zhao, S. / Li, J. / Chen, R. / Mo, G. / Wei, Z. / Xu, Y. / Li, B. / Zhang, S.
History
DepositionOct 17, 2021Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Mar 16, 2022Provider: repository / Type: Initial release
Revision 1.1Sep 28, 2022Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Nov 29, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Aminopeptidase
B: Spike protein
C: Aminopeptidase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)227,87525
Polymers221,9333
Non-polymers5,94122
Water63135
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11940 Å2
ΔGint-2 kcal/mol
Surface area73600 Å2
Unit cell
Length a, b, c (Å)186.643, 186.643, 173.823
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number92
Space group name H-MP41212

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Components

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Protein , 2 types, 3 molecules ACB

#1: Protein Aminopeptidase /


Mass: 103803.555 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Sus scrofa (pig) / Gene: ANPEP, pAPN / Production host: Baculovirus expression vector pFastBac1-HM
References: UniProt: K7GMF9, Hydrolases; Acting on peptide bonds (peptidases); Aminopeptidases
#2: Protein Spike protein /


Mass: 14326.173 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Porcine deltacoronavirus / Production host: Baculovirus expression vector pFastBac1-HM / References: UniProt: A0A4P8D758

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Sugars , 3 types, 15 molecules

#3: Polysaccharide
2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 9
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}LINUCSPDB-CARE
#4: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-3DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a3-b1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(3+1)][b-D-GlcpNAc]{}}LINUCSPDB-CARE
#7: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C8H15NO6 / Feature type: SUBJECT OF INVESTIGATION
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 3 types, 42 molecules

#5: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C3H8O3 / Feature type: SUBJECT OF INVESTIGATION
#8: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 35 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.41 Å3/Da / Density % sol: 63.93 %
Crystal growTemperature: 291.15 K / Method: vapor diffusion, hanging drop
Details: solution containing 8% w/v Polyethylene glycol 1000, 8% w/v Polyethylene glycol 8000 and 20% w/v Glycerol

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL02U1 / Wavelength: 0.979183 Å
DetectorType: DECTRIS PILATUS 12M / Detector: PIXEL / Date: Jun 20, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979183 Å / Relative weight: 1
ReflectionResolution: 2.69→50 Å / Num. obs: 84784 / % possible obs: 99.2 % / Redundancy: 10.68 % / CC1/2: 0.997 / Net I/σ(I): 10.69
Reflection shellResolution: 2.69→2.85 Å / Num. unique obs: 12941 / CC1/2: 0.472

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Processing

Software
NameVersionClassification
PHENIX1.19_4092refinement
PDB_EXTRACT3.27data extraction
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6atk

6atk


Resolution: 2.69→42.65 Å / SU ML: 0.42 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 23.35 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2303 4272 5.06 %
Rwork0.1979 80157 -
obs0.1996 84429 99.26 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 174.85 Å2 / Biso mean: 65.5846 Å2 / Biso min: 28.97 Å2
Refinement stepCycle: final / Resolution: 2.69→42.65 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15198 0 382 35 15615
Biso mean--90.13 55.56 -
Num. residues----1892
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.69-2.720.48711080.43962197230582
2.72-2.760.38981220.363826522774100
2.76-2.790.40021560.323226302786100
2.79-2.820.35511330.302826802813100
2.82-2.860.32051490.293826542803100
2.86-2.90.32931400.271726622802100
2.9-2.940.31141520.26726242776100
2.94-2.990.30161390.251826652804100
2.99-3.030.30511670.244226482815100
3.03-3.080.2711360.238926492785100
3.08-3.140.26121380.244326692807100
3.14-3.190.29911400.247826912831100
3.19-3.250.25341460.242426452791100
3.25-3.320.2991240.250826862810100
3.32-3.390.27581520.237626842836100
3.39-3.470.26721340.214626672801100
3.47-3.560.22981230.204826942817100
3.56-3.650.22891510.211326702821100
3.65-3.760.2471320.19426862818100
3.76-3.880.20941470.18926922839100
3.88-4.020.21351320.183126992831100
4.02-4.180.24981600.180826712831100
4.18-4.370.1941360.166426982834100
4.37-4.60.2011530.156727042857100
4.6-4.890.17411720.160126942866100
4.89-5.270.18271590.165227182877100
5.27-5.80.20681530.17727362889100
5.8-6.630.25661140.19927772891100
6.63-8.350.22491240.177928182942100
8.35-42.650.17371800.15532797297796

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