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- PDB-4u62: Trichodysplasia spinulosa-associated polyomavirus (TSPyV) VP1 in ... -

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Basic information

Entry
Database: PDB / ID: 4u62
TitleTrichodysplasia spinulosa-associated polyomavirus (TSPyV) VP1 in complex with 3'-sialyllactose
ComponentsStructural protein VP1Structure
KeywordsVIRAL PROTEIN / viral coat protein / jelly-roll fold / glycan binding
Function / homology
Function and homology information


T=7 icosahedral viral capsid / host cell nucleus / virion attachment to host cell / structural molecule activity
Similarity search - Function
Capsid protein VP1,Polyomavirus / Polyomavirus Vp1; Chain A / Capsid protein VP1,Polyomavirus / Polyomavirus capsid protein VP1 superfamily / Polyomavirus coat protein / Double-stranded DNA virus, group I, capsid / Sandwich / Mainly Beta
Similarity search - Domain/homology
N-acetyl-alpha-neuraminic acid / Capsid protein VP1
Similarity search - Component
Biological speciesTrichodysplasia spinulosa-associated polyomavirus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.55 Å
AuthorsStroh, L.J. / Stehle, T.
CitationJournal: Plos Pathog. / Year: 2015
Title: Trichodysplasia spinulosa-Associated Polyomavirus Uses a Displaced Binding Site on VP1 to Engage Sialylated Glycolipids.
Authors: Stroh, L.J. / Gee, G.V. / Blaum, B.S. / Dugan, A.S. / Feltkamp, M.C. / Atwood, W.J. / Stehle, T.
History
DepositionJul 26, 2014Deposition site: RCSB / Processing site: PDBE
Revision 1.0Aug 5, 2015Provider: repository / Type: Initial release
Revision 1.1Sep 2, 2015Group: Database references
Revision 1.2Jul 29, 2020Group: Data collection / Derived calculations / Structure summary
Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_site / struct_site_gen
Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.3Dec 20, 2023Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Structural protein VP1
B: Structural protein VP1
C: Structural protein VP1
D: Structural protein VP1
E: Structural protein VP1
F: Structural protein VP1
G: Structural protein VP1
H: Structural protein VP1
I: Structural protein VP1
J: Structural protein VP1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)311,58421
Polymers309,94910
Non-polymers1,63511
Water42,4252355
1
A: Structural protein VP1
B: Structural protein VP1
C: Structural protein VP1
D: Structural protein VP1
E: Structural protein VP1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)155,96111
Polymers154,9755
Non-polymers9876
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area24950 Å2
ΔGint-145 kcal/mol
Surface area49110 Å2
MethodPISA
2
F: Structural protein VP1
G: Structural protein VP1
H: Structural protein VP1
I: Structural protein VP1
J: Structural protein VP1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)155,62210
Polymers154,9755
Non-polymers6485
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area24570 Å2
ΔGint-145 kcal/mol
Surface area48420 Å2
MethodPISA
Unit cell
Length a, b, c (Å)66.240, 152.840, 147.240
Angle α, β, γ (deg.)90.00, 92.34, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
31C
41D
51E
61F
71G
81H
91I
101J

NCS domain segments:

Ens-ID: 1 / Refine code: 5

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11ILEILEALAALAAA45 - 9422 - 71
21ILEILEALAALABB45 - 9422 - 71
31ILEILEALAALACC45 - 9422 - 71
41ILEILEALAALADD45 - 9422 - 71
51ILEILEALAALAEE45 - 9422 - 71
61ILEILEALAALAFF45 - 9422 - 71
71ILEILEALAALAGG45 - 9422 - 71
81ILEILEALAALAHH45 - 9422 - 71
91ILEILEALAALAII45 - 9422 - 71
101ILEILEALAALAJJ45 - 9422 - 71
12TRPTRPMETMETAA113 - 13390 - 110
22TRPTRPMETMETBB113 - 13390 - 110
32TRPTRPMETMETCC113 - 13390 - 110
42TRPTRPMETMETDD113 - 13390 - 110
52TRPTRPMETMETEE113 - 13390 - 110
62TRPTRPMETMETFF113 - 13390 - 110
72TRPTRPMETMETGG113 - 13390 - 110
82TRPTRPMETMETHH113 - 13390 - 110
92TRPTRPMETMETII113 - 13390 - 110
102TRPTRPMETMETJJ113 - 13390 - 110
13PROPROLEULEUAA147 - 240124 - 217
23PROPROLEULEUBB147 - 240124 - 217
33PROPROLEULEUCC147 - 240124 - 217
43PROPROLEULEUDD147 - 240124 - 217
53PROPROLEULEUEE147 - 240124 - 217
63PROPROLEULEUFF147 - 240124 - 217
73PROPROLEULEUGG147 - 240124 - 217
83PROPROLEULEUHH147 - 240124 - 217
93PROPROLEULEUII147 - 240124 - 217
103PROPROLEULEUJJ147 - 240124 - 217
14LEULEULEULEUAA250 - 288227 - 265
24LEULEULEULEUBB250 - 288227 - 265
34LEULEULEULEUCC250 - 288227 - 265
44LEULEULEULEUDD250 - 288227 - 265
54LEULEULEULEUEE250 - 288227 - 265
64LEULEULEULEUFF250 - 288227 - 265
74LEULEULEULEUGG250 - 288227 - 265
84LEULEULEULEUHH250 - 288227 - 265
94LEULEULEULEUII250 - 288227 - 265
104LEULEULEULEUJJ250 - 288227 - 265

NCS oper:
IDCodeMatrixVector
1given(1), (1), (1)
2given(0.994393, 0.072429, 0.077052), (0.050533, 0.314596, -0.947879), (-0.092894, 0.946458, 0.309172)2.78722, -43.16415, -79.32949
3given(0.983377, 0.177664, 0.037486), (0.165715, -0.79376, -0.58522), (-0.074218, 0.581704, -0.810007)-3.43686, 18.89888, -145.10034
4given(0.98252, 0.175882, -0.060992), (0.177931, -0.790948, 0.585441), (0.054727, -0.58606, -0.808417)-10.23467, 100.14999, -106.013
5given(0.993462, 0.070127, -0.090082), (0.063568, 0.315624, 0.946753), (0.094825, -0.946289, 0.309103)-8.75341, 88.36788, -16.42954
6given(-0.982011, -0.183009, -0.046488), (-0.174504, 0.78557, 0.593657), (-0.072125, 0.59109, -0.803375)-61.60261, 101.75751, -192.4332
7given(-0.993992, -0.077216, -0.077571), (-0.048837, -0.321366, 0.945695), (-0.097951, 0.943802, 0.315665)-67.52795, 167.53665, -37.14997
8given(-0.999921, -0.004691, 0.011682), (0.004592, -0.999954, -0.008463), (0.011721, -0.008409, 0.999896)-55.51758, 39.88809, 73.76595
9given(-0.992446, -0.084126, 0.089292), (-0.059666, -0.30497, -0.950491), (0.107193, -0.948639, 0.297647)-43.71264, -103.32271, -13.72179
10given(-0.980973, -0.184887, 0.059226), (-0.184559, 0.79344, -0.579993), (0.060241, -0.579888, -0.812466)-46.46658, -65.99577, -177.18538

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Components

#1: Protein
Structural protein VP1 / Structure


Mass: 30994.908 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Trichodysplasia spinulosa-associated polyomavirus
Gene: VP1 / Plasmid: pET28b / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: E2ESL7
#2: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C3H8O3
#3: Sugar ChemComp-SIA / N-acetyl-alpha-neuraminic acid / N-acetylneuraminic acid / sialic acid / alpha-sialic acid / O-SIALIC ACID / Sialic acid


Type: D-saccharide, alpha linking / Mass: 309.270 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C11H19NO9
IdentifierTypeProgram
DNeup5AcaCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-a-D-neuraminic acidCOMMON NAMEGMML 1.0
a-D-Neup5AcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
Neu5AcSNFG CARBOHYDRATE SYMBOLGMML 1.0
#4: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6O2
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 2355 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.4 Å3/Da / Density % sol: 48.81 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / Details: 100 mM Na-malonate pH 5.0, 10% PEG 3350

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
DetectorType: PSI PILATUS 6M / Detector: PIXEL / Date: Jul 3, 2011
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.55→40 Å / Num. obs: 412698 / % possible obs: 97.8 % / Redundancy: 3.8 % / Net I/σ(I): 13.4
Reflection shellResolution: 1.55→1.59 Å / Redundancy: 3.6 % / Mean I/σ(I) obs: 2.2 / % possible all: 93.5

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Processing

Software
NameVersionClassification
REFMAC5.8.0049refinement
PHASERphasing
Cootmodel building
XDSdata reduction
XSCALEdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4U5Z
Resolution: 1.55→40 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.966 / SU B: 2.913 / SU ML: 0.053 / Cross valid method: THROUGHOUT / ESU R: 0.069 / ESU R Free: 0.07 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.18028 20677 5 %RANDOM
Rwork0.15529 ---
obs0.15654 392021 97.78 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 27.463 Å2
Baniso -1Baniso -2Baniso -3
1-0.94 Å20 Å20.17 Å2
2---0.66 Å20 Å2
3----0.29 Å2
Refinement stepCycle: 1 / Resolution: 1.55→40 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20842 0 109 2355 23306
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0090.0221448
X-RAY DIFFRACTIONr_bond_other_d0.0010.0219921
X-RAY DIFFRACTIONr_angle_refined_deg1.3561.97329186
X-RAY DIFFRACTIONr_angle_other_deg0.745345994
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.1752703
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.75324.936936
X-RAY DIFFRACTIONr_dihedral_angle_3_deg11.194153521
X-RAY DIFFRACTIONr_dihedral_angle_4_deg18.8671596
X-RAY DIFFRACTIONr_chiral_restr0.080.23305
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.02124449
X-RAY DIFFRACTIONr_gen_planes_other0.0010.024714
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it1.5734.6710788
X-RAY DIFFRACTIONr_mcbond_other1.5674.66910787
X-RAY DIFFRACTIONr_mcangle_it2.0465.23813460
X-RAY DIFFRACTIONr_mcangle_other2.0475.23813461
X-RAY DIFFRACTIONr_scbond_it2.895.48410660
X-RAY DIFFRACTIONr_scbond_other2.8915.48410660
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other3.7995.96615714
X-RAY DIFFRACTIONr_long_range_B_refined6.05310.57325377
X-RAY DIFFRACTIONr_long_range_B_other6.05310.57325378
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Dom-ID: 1 / Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Auth asym-IDNumberTypeRms dev position (Å)Weight position
A1184medium positional0.090.5
B1184medium positional0.060.5
C1184medium positional0.090.5
D1184medium positional0.150.5
E1184medium positional0.130.5
F1184medium positional0.070.5
G1184medium positional0.10.5
H1184medium positional0.090.5
I1184medium positional0.080.5
J1184medium positional0.090.5
A1760loose positional0.335
B1760loose positional0.335
C1760loose positional0.335
D1760loose positional0.365
E1760loose positional0.465
F1760loose positional0.325
G1760loose positional0.395
H1760loose positional0.35
I1760loose positional0.325
J1760loose positional0.325
A1184medium thermal1.032
B1184medium thermal1.192
C1184medium thermal1.322
D1184medium thermal1.122
E1184medium thermal1.112
F1184medium thermal1.172
G1184medium thermal1.172
H1184medium thermal1.122
I1184medium thermal0.822
J1184medium thermal1.132
A1760loose thermal1.5310
B1760loose thermal1.5610
C1760loose thermal1.6810
D1760loose thermal1.5310
E1760loose thermal1.9210
F1760loose thermal1.4110
G1760loose thermal1.6110
H1760loose thermal1.5110
I1760loose thermal1.1810
J1760loose thermal1.5410
LS refinement shellResolution: 1.55→1.59 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.266 1427 -
Rwork0.249 27691 -
obs--93.54 %
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)
16.14940.1071-1.11460.74880.12510.93240.08280.30420.1395-0.0404-0.03190.1204-0.1069-0.0817-0.05090.1229-0.00840.00180.02270.00990.047-27.415860.1335-75.3947
20.616-0.13670.02190.69410.04350.56460.0240.01020.04190.0086-0.039-0.0595-0.11620.0370.0150.0592-0.03050.00020.02520.00960.0159-16.062656.15-68.8331
30.77280.1149-0.06071.2103-0.03950.7127-0.01860.0895-0.0189-0.258-0.0425-0.049-0.01850.01510.06110.10820.00440.03710.02530.00120.0235-15.220239.6401-93.0286
46.4602-0.15841.4021.01880.05381.1750.14810.2311-0.0905-0.2382-0.11760.01040.08-0.038-0.03050.10470.01340.01620.0308-0.00890.0121-22.55134.5983-94.3301
50.8911-0.2902-0.03021.7395-0.21681.20820.09170.0593-0.2682-0.2215-0.0504-0.08210.2016-0.0428-0.04140.17580.03880.04660.01730.00840.1396-11.16956.5387-84.3165
60.48620.06930.01311.02650.02661.07270.03070.0176-0.0368-0.191-0.0429-0.1230.1573-0.01910.01220.10810.02070.05970.00970.01420.0478-13.231613.2729-83.5239
76.1179-0.5365-1.64350.6227-0.71964.08980.2033-0.3437-0.55480-0.2930.41010.3717-0.66760.08980.235-0.25260.11790.6726-0.37220.449-34.61277.0064-52.2927
80.29560.07590.0071.42120.46210.96610.0142-0.0639-0.07890.144-0.0533-0.11380.31340.00270.03910.1356-0.0136-0.0160.05070.0410.0576-10.727412.3909-54.9395
90.560.17920.01460.8478-0.19180.82870.0401-0.11770.0540.1606-0.0188-0.035-0.03810.023-0.02140.0579-0.0342-0.02630.05750.00780.0256-13.492240.5544-44.5641
101.2538-0.25-0.15340.8435-0.15120.88940.0271-0.0502-0.04260.1145-0.0023-0.00040.0211-0.0665-0.02480.0401-0.0304-0.01280.03750.01550.0068-19.1538.4365-47.393
111.73110.22930.43431.6592-0.47821.49330.08350.00680.19280.4644-0.0879-0.0354-0.44420.11950.00440.4228-0.05360.01410.0374-0.02390.0479-47.164830.9211-125.2277
120.3163-0.04120.03931.6452-0.61.09040.0118-0.04870.06860.4343-0.0947-0.0576-0.41380.12920.08290.3089-0.0822-0.02640.0461-0.00540.021-44.708928.1235-128.8254
131.12040.1137-0.22411.6099-0.30341.28670.1129-0.2594-0.17930.2491-0.1607-0.28960.07060.31210.04780.2146-0.0151-0.03750.12880.05690.08-36.381-5.5496-117.4167
140.38830.0644-0.09661.0369-0.14141.19420.0545-0.1163-0.04380.3082-0.0896-0.0545-0.10170.16090.0350.1906-0.054-0.01610.06610.02260.0096-42.71152.3384-119.7405
155.5279-0.0551.03120.6688-0.18280.72140.01530.2912-0.1095-0.054-0.0018-0.1380.08460.1008-0.01340.18750.0343-0.00120.0249-0.01740.0981-30.1574-19.3183-149.0279
160.4888-0.21620.01420.6102-0.12320.474-0.0030.0069-0.06330.0419-0.01830.0070.14860.03880.02130.1120.0021-0.02060.02720.00330.0544-41.0467-15.2447-142.2529
177.8963-2.29160.35643.5398-0.34691.6670.07430.20890.3245-0.0871-0.0158-0.6721-0.0320.3927-0.05850.1229-0.01510.04510.307-0.03760.1505-18.24866.9938-170.7504
180.6014-0.09130.02421.4982-0.02430.92760.02090.1247-0.0249-0.1589-0.0223-0.03280.12990.07690.00140.06570.0061-0.01810.0449-0.00080.0167-44.22321.9145-165.5896
191.68260.49550.11542.37220.28141.34590.02090.14740.25270.0635-0.0191-0.1122-0.24340.1371-0.00180.1436-0.038-0.03050.03490.03350.0632-45.297234.0389-155.8474
200.39410.09890.01781.309-0.11421.02040.020.03820.04620.0477-0.0366-0.0565-0.18140.07840.01650.0842-0.0275-0.03310.02190.01810.0293-44.6228.5099-156.8803
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A32 - 65
2X-RAY DIFFRACTION2A66 - 303
3X-RAY DIFFRACTION3B32 - 279
4X-RAY DIFFRACTION4B280 - 303
5X-RAY DIFFRACTION5C33 - 101
6X-RAY DIFFRACTION6C102 - 303
7X-RAY DIFFRACTION7D24 - 50
8X-RAY DIFFRACTION8D51 - 303
9X-RAY DIFFRACTION9E33 - 198
10X-RAY DIFFRACTION10E199 - 303
11X-RAY DIFFRACTION11F24 - 88
12X-RAY DIFFRACTION12F89 - 303
13X-RAY DIFFRACTION13G33 - 72
14X-RAY DIFFRACTION14G73 - 303
15X-RAY DIFFRACTION15H32 - 65
16X-RAY DIFFRACTION16H66 - 303
17X-RAY DIFFRACTION17I33 - 50
18X-RAY DIFFRACTION18I51 - 303
19X-RAY DIFFRACTION19J33 - 81
20X-RAY DIFFRACTION20J82 - 303

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