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- PDB-6wuu: Crystal structure of the SARS CoV-2 Papain-like protease in compl... -

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Basic information

Entry
Database: PDB / ID: 6wuu
TitleCrystal structure of the SARS CoV-2 Papain-like protease in complex with peptide inhibitor VIR250
Components
  • Non-structural protein 3
  • VIR250
KeywordsHydrolase/Hydrolase Inhibitor / COVID-19 / CORONAVIRUS / SARS / COV-2 / PAPAIN-LIKE PROTEASE / PLpro / deubiquitinating enzyme / ubiquitin / activity-based probe / Hydrolase-Hydrolase Inhibitor complex
Function / homology
Function and homology information


protein guanylyltransferase activity / RNA endonuclease activity, producing 3'-phosphomonoesters / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Lyases; Phosphorus-oxygen lyases / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / Maturation of replicase proteins / ISG15-specific peptidase activity / Transcription of SARS-CoV-2 sgRNAs ...protein guanylyltransferase activity / RNA endonuclease activity, producing 3'-phosphomonoesters / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Lyases; Phosphorus-oxygen lyases / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / Maturation of replicase proteins / ISG15-specific peptidase activity / Transcription of SARS-CoV-2 sgRNAs / Translation of Replicase and Assembly of the Replication Transcription Complex / snRNP Assembly / Replication of the SARS-CoV-2 genome / TRAF3-dependent IRF activation pathway / Hydrolases; Acting on ester bonds; Exoribonucleases producing 5'-phosphomonoesters / : / double membrane vesicle viral factory outer membrane / SARS coronavirus main proteinase / host cell endosome / 3'-5'-RNA exonuclease activity / host cell endoplasmic reticulum-Golgi intermediate compartment / symbiont-mediated suppression of host toll-like receptor signaling pathway / symbiont-mediated degradation of host mRNA / mRNA guanylyltransferase / symbiont-mediated suppression of host ISG15-protein conjugation / G-quadruplex RNA binding / SARS-CoV-2 modulates host translation machinery / omega peptidase activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of IRF3 activity / mRNA (guanine-N7)-methyltransferase / methyltransferase cap1 / host cell Golgi apparatus / symbiont-mediated perturbation of host ubiquitin-like protein modification / mRNA (nucleoside-2'-O-)-methyltransferase activity / mRNA 5'-cap (guanine-N7-)-methyltransferase activity / ubiquitinyl hydrolase 1 / DNA helicase / cysteine-type deubiquitinase activity / Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases / single-stranded RNA binding / host cell endoplasmic reticulum membrane / host cell perinuclear region of cytoplasm / viral protein processing / lyase activity / RNA helicase / induction by virus of host autophagy / RNA-directed RNA polymerase / copper ion binding / symbiont-mediated suppression of host gene expression / viral RNA genome replication / cysteine-type endopeptidase activity / RNA-dependent RNA polymerase activity / DNA-templated transcription / lipid binding / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / 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 / identical protein binding
Similarity search - Function
Papain-like viral protease, N-terminal domain / Jelly Rolls - #1680 / Papain-like viral protease, thumb domain / Helicase, Ruva Protein; domain 3 / Ubiquitin-like (UB roll) / RNA-dependent RNA polymerase, SARS-CoV-like / Nonstructural protein 14, betacoronavirus / NSP15, NendoU domain, coronavirus / : / : ...Papain-like viral protease, N-terminal domain / Jelly Rolls - #1680 / Papain-like viral protease, thumb domain / Helicase, Ruva Protein; domain 3 / Ubiquitin-like (UB roll) / RNA-dependent RNA polymerase, SARS-CoV-like / Nonstructural protein 14, betacoronavirus / NSP15, NendoU domain, coronavirus / : / : / Coronavirus Nonstructural protein 13, 1B domain / Coronavirus Non-structural protein 13, zinc-binding domain / Coronavirus Nonstructural protein 13, stalk domain / : / Coronavirus Nsp12 Interface domain profile. / Nonstructural protein 15, middle domain, alpha/betacoronavirus / Nonstructural protein 15, N-terminal domain, alpha/beta-coronavirus / NSP14, guanine-N7-methyltransferase domain, coronavirus / NSP12 RNA-dependent RNA polymerase, coronavirus / Coronavirus (CoV) guanine-N7-methyltransferase (N7-MTase) domain profile. / Coronavirus (CoV) Nsp15 N-terminal oligomerization domain profile. / Nidovirus 2-O-methyltransferase / Coronavirus Nsp12 RNA-dependent RNA polymerase (RdRp) domain profile. / Nidovirus 3'-5' exoribonuclease domain / Nidovirus 2'-O-methyltransferase (2'-O-MTase) domain profile. / Nidovirus 3'-5' exoribonuclease (ExoN) domain profile. / Nonstructural protein 13, 1B domain, coronavirus / Arterivirus Nsp11 N-terminal/Coronavirus NSP15 middle domain / Non-structural protein NSP15, N-terminal domain superfamily, coronavirus / Non-structural protein NSP15, middle domain superfamily / Coronavirus replicase NSP15, N-terminal oligomerization / Nonstructural protein 15, middle domain, coronavirus / Coronavirus replicase NSP15, middle domain / Coronavirus replicase NSP15, N-terminal oligomerisation / Arterivirus Nsp11 N-terminal/coronavirus NSP15 middle (AV-Nsp11N/CoV-Nsp15M) domain profile. / Non-structural protein NSP16, coronavirus-like / Non-structural protein 14, coronavirus / RNA polymerase, N-terminal, coronavirus / Coronavirus 2'-O-methyltransferase / Coronavirus proofreading exoribonuclease / Coronavirus RNA-dependent RNA polymerase, N-terminal / Nidoviral uridylate-specific endoribonuclease (NendoU) domain profile. / Nidovirus RdRp-associated nucleotidyl transferase (NiRAN) domain / Nonstructural protein 13, zinc-binding domain, coronavirus-like / Coronaviridae zinc-binding (CV ZBD) domain profile. / Nidovirus RdRp-associated nucleotidyl transferase (NiRAN) domain profile. / Endoribonuclease EndoU-like / NendoU domain, nidovirus / Coronavirus replicase NSP15, uridylate-specific endoribonuclease / DNA2/NAM7 helicase-like, C-terminal / AAA domain / (+) RNA virus helicase core domain / (+)RNA virus helicase core domain profile. / Lipocalin signature. / Non-structural protein NSP3, SUD-N (Mac2) domain, betacoronavirus / Sarbecovirus Nsp3c-N domain profile. / Non-structural protein NSP3, N-terminal, betacoronavirus / Polyprotein cleavage domain PL2pro superfamily, betacoronavirus / Non-structural protein NSP3, SUD-N (Mac2) domain superfamily, betacoronavirus / Betacoronavirus SUD-C domain / Betacoronavirus replicase NSP3, N-terminal / NSP1 globular domain superfamily, betacoronavirus / Non-structural protein 2, SARS-CoV-like / Carbamoyl-phosphate synthase subdomain signature 2. / Coronavirus 3Ecto domain profile. / : / Betacoronavirus Nsp3e group 2-specific marker (G2M) domain profile. / NSP1, C-terminal domain, betacoronavirus / Betacoronavirus Nsp3c-M domain profile. / NSP1, globular domain, betacoronavirus / Non-structural protein NSP3, SUD-M domain, betacoronavirus / Non-structural protein NSP3, SUD-M domain superfamily, betacoronavirus / Betacoronavirus replicase NSP1 / Betacoronavirus single-stranded poly(A) binding domain / Betacoronavirus (BetaCoV) Nsp1 C-terminal domain profile. / Betacoronavirus Nsp3c-C domain profile. / Betacoronavirus Nsp3e nucleic acid-binding (NAB) domain profile. / DPUP/SUD, C-terminal, betacoronavirus / Non-structural protein NSP3, nucleic acid-binding domain superfamily, betacoronavirus / Non-structural protein 6, betacoronavirus / Betacoronavirus nucleic acid-binding (NAB) / Non-structural protein NSP3, nucleic acid-binding domain, betacoronavirus / Non-structural protein NSP3A domain-like superfamily / Papain-like protease, N-terminal domain superfamily, coronavirus / Papain-like viral protease, palm and finger domains, coronavirus / : / Coronavirus (CoV) Nsp2 middle domain profile. / Coronavirus (CoV) Nsp2 N-terminal domain profile. / Coronavirus (CoV) Nsp2 C-terminal domain profile. / NSP1, globular domain, alpha/betacoronavirus / : / Coronavirus (CoV) Nsp3 Y domain profile. / Coronavirus (CoV) Nsp1 globular domain profile. / Coronavirus replicase NSP2, N-terminal / Nonstructural protein 2, N-terminal domain, coronavirus / Coronavirus replicase NSP2, C-terminal / Non-structural protein 2, C-terminal domain, coronavirus / Coronavirus Nsp3a Ubl domain profile. / Coronavirus Nsp3d Ubl domain profile. / Coronavirus RNA-dependent RNA polymerase (RdRp) Nsp7 cofactor domain profile.
Similarity search - Domain/homology
Papain-like protease peptide inhibitor VIR250 / Replicase polyprotein 1ab
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.79 Å
AuthorsLv, Z. / Olsen, S.K.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM115568-05 United States
Citation
Journal: Sci Adv / Year: 2020
Title: Activity profiling and crystal structures of inhibitor-bound SARS-CoV-2 papain-like protease: A framework for anti-COVID-19 drug design.
Authors: Rut, W. / Lv, Z. / Zmudzinski, M. / Patchett, S. / Nayak, D. / Snipas, S.J. / El Oualid, F. / Huang, T.T. / Bekes, M. / Drag, M. / Olsen, S.K.
#1: Journal: Biorxiv / Year: 2020
Title: Activity profiling and structures of inhibitor-bound SARS-CoV-2-PLpro protease provides a framework for anti-COVID-19 drug design.
Authors: Rut, W. / Lv, Z. / Zmudzinski, M. / Patchett, S. / Nayak, D. / Snipas, S.J. / El Oualid, F. / Huang, T.T. / Bekes, M. / Drag, M. / Olsen, S.K.
History
DepositionMay 5, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 20, 2020Provider: repository / Type: Initial release
Revision 1.1Jun 24, 2020Group: Database references / Category: citation
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Dec 2, 2020Group: Database references / Derived calculations / Category: citation / citation_author / struct_conn
Item: _struct_conn.conn_type_id / _struct_conn.id ..._struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id
Revision 1.3Jan 27, 2021Group: Structure summary / Category: entity / entity_name_com
Item: _entity.pdbx_description / _entity.pdbx_ec / _entity_name_com.name
Revision 1.4Oct 18, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_initial_refinement_model
Item: _citation.journal_id_ISSN / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.0Nov 15, 2023Group: Atomic model / Data collection / Derived calculations
Category: atom_site / chem_comp_atom ...atom_site / chem_comp_atom / chem_comp_bond / struct_conn
Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_1 / _chem_comp_bond.atom_id_2 / _struct_conn.pdbx_leaving_atom_flag

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Non-structural protein 3
B: Non-structural protein 3
C: Non-structural protein 3
D: Non-structural protein 3
G: VIR250
H: VIR250
I: VIR250
J: VIR250
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,89016
Polymers150,5318
Non-polymers3598
Water32418
1
A: Non-structural protein 3
G: VIR250
hetero molecules


Theoretical massNumber of molelcules
Total (without water)37,6983
Polymers37,6332
Non-polymers651
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1330 Å2
ΔGint-4 kcal/mol
Surface area15950 Å2
MethodPISA
2
B: Non-structural protein 3
H: VIR250
hetero molecules


Theoretical massNumber of molelcules
Total (without water)37,7224
Polymers37,6332
Non-polymers902
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1300 Å2
ΔGint-10 kcal/mol
Surface area16240 Å2
MethodPISA
3
C: Non-structural protein 3
I: VIR250
hetero molecules


Theoretical massNumber of molelcules
Total (without water)37,7224
Polymers37,6332
Non-polymers902
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1380 Å2
ΔGint-12 kcal/mol
Surface area15700 Å2
MethodPISA
4
D: Non-structural protein 3
J: VIR250
hetero molecules


Theoretical massNumber of molelcules
Total (without water)37,7475
Polymers37,6332
Non-polymers1143
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1640 Å2
ΔGint-27 kcal/mol
Surface area15890 Å2
MethodPISA
Unit cell
Length a, b, c (Å)58.425, 189.693, 63.118
Angle α, β, γ (deg.)90.000, 98.660, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and resid 1 through 501)
21(chain B and (resid 1 through 316 or resid 401 through 501))
31(chain C and (resid 1 through 316 or resid 401 through 501))
41(chain D and (resid 1 through 316 or resid 401 through 501))

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain A and resid 1 through 501)A1 - 501
211(chain B and (resid 1 through 316 or resid 401 through 501))B1 - 316
221(chain B and (resid 1 through 316 or resid 401 through 501))B401 - 501
311(chain C and (resid 1 through 316 or resid 401 through 501))C1 - 316
321(chain C and (resid 1 through 316 or resid 401 through 501))C401 - 501
411(chain D and (resid 1 through 316 or resid 401 through 501))D1 - 316
421(chain D and (resid 1 through 316 or resid 401 through 501))D401 - 501

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Components

#1: Protein
Non-structural protein 3 / pp1ab / ORF1ab polyprotein / nsp3 / PL2-PRO / Papain-like protease / Papain-like proteinase / PL-PRO


Mass: 37128.145 Da / Num. of mol.: 4 / Fragment: UNP Residues 1563-1879
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Gene: rep, 1a-1b / Plasmid: pET29b / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: P0DTD1, EC: 3.4.19.121, Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases
#2: Protein/peptide
VIR250


Type: Peptide-like / Class: Enzyme inhibitor / Mass: 504.603 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others) / References: Papain-like protease peptide inhibitor VIR250
#3: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 18 / Source method: isolated from a natural source / Formula: H2O
Compound detailsPeptide covalently linked to active site Cys
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: 2.29 Å3/Da / Density % sol: 46.33 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop / Details: Ammonium Sulfate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 1 Å
DetectorType: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Apr 28, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.79→94.85 Å / Num. obs: 33589 / % possible obs: 99.6 % / Redundancy: 7.1 % / CC1/2: 0.996 / Rmerge(I) obs: 0.158 / Rpim(I) all: 0.064 / Rrim(I) all: 0.17 / Net I/σ(I): 10.1 / Num. measured all: 237255
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Rpim(I) allRrim(I) allNet I/σ(I) obs% possible all
2.79-2.936.51.7882885244310.4370.7531.9441.199.1
9.25-94.8570.05866819530.9960.0230.06333.599.8

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassificationNB
XDSdata reduction
Aimless0.5.32data scaling
PHASERphasing
PHENIX1.17.1_3660refinement
PDB_EXTRACT3.25data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6W9C
Resolution: 2.79→94.85 Å / SU ML: 0.39 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 27.73 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2297 1992 5.95 %
Rwork0.1952 31489 -
obs0.1973 33481 99.34 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 207.66 Å2 / Biso mean: 80.9149 Å2 / Biso min: 39.04 Å2
Refinement stepCycle: final / Resolution: 2.79→94.85 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10122 0 152 18 10292
Biso mean--80.03 78.76 -
Num. residues----1274
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A6127X-RAY DIFFRACTION9.555TORSIONAL
12B6127X-RAY DIFFRACTION9.555TORSIONAL
13C6127X-RAY DIFFRACTION9.555TORSIONAL
14D6127X-RAY DIFFRACTION9.555TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 14

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.79-2.860.33321290.32209233898
2.86-2.940.33941500.29932200235098
2.94-3.020.36451450.302322272372100
3.02-3.120.34231380.294322802418100
3.12-3.230.34051350.27122592394100
3.23-3.360.3081630.259822342397100
3.36-3.520.28581310.241722692400100
3.52-3.70.28071460.221622642410100
3.7-3.930.2681390.201622542393100
3.93-4.240.22611470.1812220236799
4.24-4.660.18451380.146122622400100
4.66-5.340.17131440.14822752419100
5.34-6.720.21261370.185922652402100
6.72-94.850.16421500.15862271242199
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
11.0740.7623-0.39392.11661.1991-1.578-0.13640.20810.25490.16390.2460.18940.1818-0.065700.66270.0135-0.06410.6280.14590.449233.88696.4855.8221
20.12670.00210.42460.9617-0.17280.3373-0.08140.0353-0.37710.20820.0540.1069-0.30270.0547-00.7163-0.0499-0.00050.61330.01690.595636.487179.7692.7157
3-0.4135-0.971-0.15481.57440.25011.44830.03720.1369-0.0326-0.0616-0.11120.15330.06790.122400.42130.0183-0.03970.4899-0.01630.576738.760857.4777-9.2645
4-0.4119-1.49420.31791.3398-0.62240.43710.23610.2094-0.18910.33270.04220.0612-0.0398-0.074500.57670.02170.04460.53110.02790.627634.697161.30488.0518
50.64690.1217-0.10421.5218-0.02070.2679-0.27610.08030.4327-0.08620.11970.21290.031-0.25100.4324-0.0434-0.00330.50310.06680.475557.46378.0007-7.1631
60.0513-1.2325-0.87581.14281.0891.14030.06010.05150.111-0.0059-0.03610.04580.34040.0323-00.60220.0002-0.04460.40460.04880.40157.292731.23425.2611
70.45110.67160.20910.32970.86930.7278-0.1562-0.15090.10320.1111-0.05390.04460.0210.196-00.4778-0.0135-0.02460.5945-0.12080.494262.385546.385131.9179
80.1848-0.01530.69090.44750.27770.8377-0.05390.00540.1709-0.02120.0642-0.0719-0.05750.0349-00.54520.0054-0.0060.50910.0240.598857.322451.010214.04
91.03-0.0876-0.4350.0881-0.59680.22080.01130.0255-0.3223-0.1462-0.1995-0.0189-0.14270.056400.45970.1012-0.02340.5427-0.08160.57953.144384.7443-30.7822
100.91510.39380.00581.5542-1.07250.72640.02030.0396-0.1434-0.08490.03130.2241-0.12170.1969-00.5191-0.012-0.00830.4541-0.05820.515530.430876.9435-22.1187
110.7768-0.56861.2035-0.12840.15241.4204-0.0589-0.1051-0.0985-0.01660.31340.0006-0.1977-0.53700.60090.14790.12790.53390.1980.698510.776978.2374-1.865
120.5701-0.4563-0.3080.0926-0.39011.53220.00060.1214-0.1876-0.01020.10780.33660.1661-0.0552-00.49380.0219-0.06320.55710.07860.902911.365468.3419-18.7406
130.5215-1.3487-0.1981.16241.37470.21130.45-0.18330.2911-0.28130.0601-0.20670.15880.087500.4157-0.01510.0720.528-0.03160.495475.175910.905832.4781
141.9749-0.5197-0.7921.11290.61280.7682-0.1732-0.1571-0.11380.00070.11090.09170.13230.214100.48210.02860.01090.5890.02070.421253.176523.153232.2408
150.57470.55670.66480.08530.04391.19150.15570.2509-0.25630.0389-0.040.0755-0.1129-0.411800.51850.0307-0.02190.7813-0.12140.512134.216129.342312.5216
160.9892-0.44850.2385-0.25720.12231.17360.0670.11910.0080.18480.0410.04970.0567-0.244100.4218-0.06550.07310.6507-0.0020.517135.296429.975531.2419
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 3 through 120 )A3 - 120
2X-RAY DIFFRACTION2chain 'A' and (resid 121 through 175 )A121 - 175
3X-RAY DIFFRACTION3chain 'A' and (resid 176 through 253 )A176 - 253
4X-RAY DIFFRACTION4chain 'A' and (resid 254 through 316 )A254 - 316
5X-RAY DIFFRACTION5chain 'B' and (resid 3 through 62 )B3 - 62
6X-RAY DIFFRACTION6chain 'B' and (resid 63 through 181 )B63 - 181
7X-RAY DIFFRACTION7chain 'B' and (resid 182 through 238 )B182 - 238
8X-RAY DIFFRACTION8chain 'B' and (resid 239 through 319 )B239 - 319
9X-RAY DIFFRACTION9chain 'C' and (resid 3 through 61 )C3 - 61
10X-RAY DIFFRACTION10chain 'C' and (resid 62 through 174 )C62 - 174
11X-RAY DIFFRACTION11chain 'C' and (resid 175 through 253 )C175 - 253
12X-RAY DIFFRACTION12chain 'C' and (resid 254 through 313 )C254 - 313
13X-RAY DIFFRACTION13chain 'D' and (resid 3 through 77 )D3 - 77
14X-RAY DIFFRACTION14chain 'D' and (resid 78 through 175 )D78 - 175
15X-RAY DIFFRACTION15chain 'D' and (resid 176 through 253 )D176 - 253
16X-RAY DIFFRACTION16chain 'D' and (resid 254 through 315 )D254 - 315

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