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- PDB-4jn4: Allosteric opening of the polypeptide-binding site when an Hsp70 ... -

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Basic information

Entry
Database: PDB / ID: 4jn4
TitleAllosteric opening of the polypeptide-binding site when an Hsp70 binds ATP
ComponentsChaperone protein DnaK
KeywordsCHAPERONE / DnaK / 70kDa heat shock protein (Hsp70) / Single-wavelength anomalous diffraction (SAD) / native structure determination / multiple crystals
Function / homology
Function and homology information


stress response to copper ion / sigma factor antagonist activity / chaperone cofactor-dependent protein refolding / protein unfolding / cellular response to unfolded protein / inclusion body / protein folding chaperone / heat shock protein binding / ADP binding / ATP-dependent protein folding chaperone ...stress response to copper ion / sigma factor antagonist activity / chaperone cofactor-dependent protein refolding / protein unfolding / cellular response to unfolded protein / inclusion body / protein folding chaperone / heat shock protein binding / ADP binding / ATP-dependent protein folding chaperone / unfolded protein binding / response to heat / protein-folding chaperone binding / protein refolding / protein-containing complex assembly / DNA replication / ATP hydrolysis activity / protein-containing complex / zinc ion binding / ATP binding / membrane / plasma membrane / cytosol / cytoplasm
Similarity search - Function
Substrate Binding Domain Of Dnak; Chain:A; Domain 2 - #10 / Substrate Binding Domain Of DNAk; Chain A, domain 1 / Chaperone DnaK / Substrate Binding Domain Of DNAk; Chain A, domain 1 / Heat shock hsp70 proteins family signature 2. / Heat shock hsp70 proteins family signature 1. / Heat shock hsp70 proteins family signature 3. / Heat shock protein 70, conserved site / Heat shock protein 70kD, peptide-binding domain superfamily / Heat shock protein 70 family ...Substrate Binding Domain Of Dnak; Chain:A; Domain 2 - #10 / Substrate Binding Domain Of DNAk; Chain A, domain 1 / Chaperone DnaK / Substrate Binding Domain Of DNAk; Chain A, domain 1 / Heat shock hsp70 proteins family signature 2. / Heat shock hsp70 proteins family signature 1. / Heat shock hsp70 proteins family signature 3. / Heat shock protein 70, conserved site / Heat shock protein 70kD, peptide-binding domain superfamily / Heat shock protein 70 family / Hsp70 protein / Heat shock protein 70kD, C-terminal domain superfamily / Substrate Binding Domain Of Dnak; Chain:A; Domain 2 / ATPase, substrate binding domain, subdomain 4 / Actin; Chain A, domain 4 / ATPase, nucleotide binding domain / ATPase, nucleotide binding domain / Nucleotidyltransferase; domain 5 / Alpha-Beta Complex / Up-down Bundle / Sandwich / 2-Layer Sandwich / Mainly Beta / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
ADENOSINE-5'-TRIPHOSPHATE / Chaperone protein DnaK
Similarity search - Component
Biological speciesEscherichia coli (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Native SAD / Resolution: 2.3 Å
AuthorsQi, R. / Sarbeng, E.B. / Liu, Q. / Le, K.Q. / Xu, X. / Xu, H. / Yang, J. / Wong, J.L. / Vorvis, C. / Hendrickson, W.A. ...Qi, R. / Sarbeng, E.B. / Liu, Q. / Le, K.Q. / Xu, X. / Xu, H. / Yang, J. / Wong, J.L. / Vorvis, C. / Hendrickson, W.A. / Zhou, L. / Liu, Q.
CitationJournal: Nat.Struct.Mol.Biol. / Year: 2013
Title: Allosteric opening of the polypeptide-binding site when an Hsp70 binds ATP.
Authors: Qi, R. / Sarbeng, E.B. / Liu, Q. / Le, K.Q. / Xu, X. / Xu, H. / Yang, J. / Wong, J.L. / Vorvis, C. / Hendrickson, W.A. / Zhou, L. / Liu, Q.
History
DepositionMar 14, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 29, 2013Provider: repository / Type: Initial release
Revision 1.1Jul 10, 2013Group: Database references
Revision 1.2Aug 7, 2013Group: Database references
Revision 1.3Feb 28, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_label_asym_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_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Chaperone protein DnaK
B: Chaperone protein DnaK
hetero molecules


Theoretical massNumber of molelcules
Total (without water)134,27521
Polymers131,7872
Non-polymers2,48819
Water19,5641086
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8440 Å2
ΔGint-143 kcal/mol
Surface area52110 Å2
MethodPISA
Unit cell
Length a, b, c (Å)291.739, 291.739, 99.500
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number97
Space group name H-MI422
Components on special symmetry positions
IDModelComponents
11A-1324-

HOH

21A-1584-

HOH

31B-1450-

HOH

41B-1578-

HOH

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein Chaperone protein DnaK /


Mass: 65893.344 Da / Num. of mol.: 2 / Fragment: UNP residues 2-610 / Mutation: N432M,Q433G,S434G
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Plasmid: pSMT / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P0A6Y8

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Non-polymers , 5 types, 1105 molecules

#2: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#3: Chemical ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE / Adenosine triphosphate


Mass: 507.181 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H16N5O13P3 / Comment: ATP, energy-carrying molecule*YM
#4: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: SO4
#5: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H8O3
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1086 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 5

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Sample preparation

CrystalDensity Matthews: 4.02 Å3/Da / Density % sol: 69.37 %
Crystal growTemperature: 273 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: 1.8-2.0 M ammonium sulfate, 0.1 M Hepes-NaOH, 2-3% PEG 400, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 273K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: NSLS / Beamline: X4A / Wavelength: 1.7432 Å
DetectorType: ADSC QUANTUM 4r / Detector: CCD / Date: Jul 15, 2011
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.7432 Å / Relative weight: 1
ReflectionResolution: 2.3→40 Å / Num. all: 182234 / Num. obs: 182234 / % possible obs: 100 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0
Reflection shellResolution: 2.3→2.36 Å / % possible all: 100

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Processing

Software
NameVersionClassification
ADSCQuantumdata collection
PHASERphasing
PHENIX(phenix.refine: 1.7_650)refinement
XDSdata reduction
SCALAdata scaling
RefinementMethod to determine structure: Native SAD / Resolution: 2.3→39.85 Å / SU ML: 0.3 / σ(F): 1.22 / Phase error: 17.89 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.1972 9119 5 %Random
Rwork0.1621 ---
obs0.1639 182212 99.97 %-
all-182234 --
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 46.52 Å2 / ksol: 0.37 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1-1.4035 Å20 Å2-0 Å2
2--1.4035 Å2-0 Å2
3----2.807 Å2
Refinement stepCycle: LAST / Resolution: 2.3→39.85 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9100 0 143 1086 10329
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0059338
X-RAY DIFFRACTIONf_angle_d0.88912630
X-RAY DIFFRACTIONf_dihedral_angle_d13.9223548
X-RAY DIFFRACTIONf_chiral_restr0.0551466
X-RAY DIFFRACTIONf_plane_restr0.0041652
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3-2.32620.25263030.2015729X-RAY DIFFRACTION99
2.3262-2.35350.2353300.18535759X-RAY DIFFRACTION100
2.3535-2.38220.21562930.17395780X-RAY DIFFRACTION100
2.3822-2.41240.23982910.1795793X-RAY DIFFRACTION100
2.4124-2.44410.22863320.18365759X-RAY DIFFRACTION100
2.4441-2.47760.2412640.1745742X-RAY DIFFRACTION100
2.4776-2.5130.21582690.17635812X-RAY DIFFRACTION100
2.513-2.55050.21723000.16645810X-RAY DIFFRACTION100
2.5505-2.59030.2292750.16695800X-RAY DIFFRACTION100
2.5903-2.63280.21733140.16755750X-RAY DIFFRACTION100
2.6328-2.67820.23463180.17155775X-RAY DIFFRACTION100
2.6782-2.72690.20843390.16785723X-RAY DIFFRACTION100
2.7269-2.77930.22583080.17285731X-RAY DIFFRACTION100
2.7793-2.8360.25422710.17015844X-RAY DIFFRACTION100
2.836-2.89770.20862800.17145779X-RAY DIFFRACTION100
2.8977-2.9650.21283250.16885747X-RAY DIFFRACTION100
2.965-3.03920.19362890.16915769X-RAY DIFFRACTION100
3.0392-3.12130.22162850.16865834X-RAY DIFFRACTION100
3.1213-3.21310.21973310.18115778X-RAY DIFFRACTION100
3.2131-3.31680.20812820.17465769X-RAY DIFFRACTION100
3.3168-3.43530.22063140.16945742X-RAY DIFFRACTION100
3.4353-3.57270.17083250.16145714X-RAY DIFFRACTION100
3.5727-3.73520.17793310.15055757X-RAY DIFFRACTION100
3.7352-3.9320.16643330.14345769X-RAY DIFFRACTION100
3.932-4.17810.15053080.14085759X-RAY DIFFRACTION100
4.1781-4.50030.1683170.12945733X-RAY DIFFRACTION100
4.5003-4.95240.15782870.12825793X-RAY DIFFRACTION100
4.9524-5.66730.17483310.14745748X-RAY DIFFRACTION100
5.6673-7.13350.21713040.18565801X-RAY DIFFRACTION100
7.1335-39.85560.1722700.16985794X-RAY DIFFRACTION100
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)
10.1067-0.07320.0060.057-0.0020.0022-0.05210.09790.0187-0.0533-0.0307-0.02610.0463-0.0247-0.01570.11370.0028-0.00630.09630.00120.051919.385272.465415.8136
20.0531-0.03640.03030.1148-0.05190.2154-0.0129-0.04920.05370.03890.0177-0.0775-0.0513-0.06450.0050.11530.0263-0.05050.1339-0.01760.152411.674990.835921.7084
30.0807-0.0303-0.09470.036-0.01550.2042-0.08560.05670.01090.00490.05490.02880.0541-0.015-0.02490.0864-0-0.03450.16830.0170.0219.019973.028916.3502
40.01150.00070.00040.0038-0.00030-0.00110.007-0.0043-0.0121-0.0045-0.02140.01610.0090.0070.48480.0950.06890.34790.06720.361711.321851.060734.4201
50.0753-0.01-0.04110.0839-0.04180.1142-0.0719-0.0183-0.00690.0482-0.0011-0.00950.02480.0255-0.06390.16810.0588-0.01480.12510.02230.02366.61862.820534.4946
60.12710.09550.0260.14560.18660.3849-0.0549-0.12310.04310.06040.0019-0.01330.1111-0.08420.01530.16140.0745-0.02450.1395-0.02870.109911.985178.984235.2851
70.0616-0.0317-0.04020.19180.11970.30180.0178-0.00520.01190.00580.0078-0.0076-0.00180.0315-0.01350.21270.0038-0.03330.2106-0.1580.269726.8566102.196338.583
80.0272-0.0154-0.02140.01670.02050.04310.0215-0.01160.01320.07740.0804-0.1020.06290.09220.16240.11290.0598-0.15340.1718-0.20950.107928.170290.444336.5994
90.1436-0.046-0.00660.04170.03360.0478-0.1173-0.1415-0.05250.14050.05840.0490.0994-0.0822-0.00040.19250.07290.00810.1768-0.01270.03298.152766.708835.6636
100.00690.0067-0.00750.0661-0.01220.0392-0.0907-0.01020.0349-0.0340.0652-0.0010.0572-0.11370.00640.0962-0.0277-0.02740.2667-0.01020.0773-18.21877.020622.9962
110.031-0.01180.05710.04170.03160.2272-0.00180.04650.0062-0.0322-0.007-0.0086-0.05850.03560.02680.1269-0.027-0.07790.19980.04510.04895.178583.34034.5862
120.17320.0786-0.02430.23950.10050.06660.0358-0.0366-0.05310.04270.0822-0.01190.0033-0.15660.0450.1547-0.0217-0.03390.24620.06070.088740.044381.5104-5.2228
130.0398-0.15920.01220.84260.28780.60430.15570.03080.0748-0.0536-0.0292-0.2077-0.1333-0.0715-0.10510.2343-0.02930.00370.11360.06770.194845.854389.1559-11.2853
140.1278-0.0067-0.04720.1395-0.10320.10850.11930.02350.0759-0.07840.0569-0.3445-0.08950.073-0.16320.4919-0.01860.09610.386-0.06550.526852.054780.583-23.5659
150.1831-0.1152-0.19920.07210.12540.2247-0.1122-0.0471-0.00370.0786-0.04070.0337-0.0481-0.1124-0.03270.16860.009-0.04110.08430.00720.070437.157464.50633.6753
160.0271-0.0020.0070.0078-0.01120.0157-0.07340.03130.05280.0161-0.0288-0.0401-0.14950.0641-0.19220.2379-0.1234-0.22460.11690.05640.005955.349572.617828.4329
170.211-0.0277-0.0930.04470.04080.079-0.1021-0.0009-0.03140.0674-0.023-0.0395-0.0715-0.0341-0.06260.12650.0216-0.0280.08780.00930.056145.088957.623133.3967
180.0054-0.0028-0.00260.00150.00140.0012-0.00020.00120.001-0.00410.00080.00330.00010.00360.00020.3598-0.14330.00790.5162-0.10940.379126.824145.454118.8119
190.07140.0360.06130.0980.05070.1389-0.030.0312-0.00330.0078-0.0253-0.00960.033-0.01160.00430.1066-0.0522-0.00820.1192-0.00030.053540.335351.552713.7288
202.7830.92390.64910.32020.32230.9982-0.00370.0065-0.28390.0546-0.0357-0.05670.2805-0.09430.03080.6012-0.10640.10320.4478-0.04740.4532.006235.102920.6627
210.1088-0.0224-0.06130.01250.03930.1238-0.08590.06390.0549-0.0069-0.01890.0008-0.04980.0247-0.23480.132-0.0812-0.07680.09080.06630.053148.775669.345412.8781
220.02660.01680.02080.00950.00840.0102-0.05880.00380.05870.0949-0.0455-0.0617-0.11760.0551-0.19480.315-0.0932-0.20570.08010.08950.040845.031888.001515.0658
230.11680.0093-0.04050.031-0.00370.0235-0.0540.0754-0.04710.0213-0.05120.0014-0.054-0.004-0.01390.1083-0.0333-0.01340.1084-0.02030.072739.908959.48839.1717
240.0712-0.0236-0.06120.12350.09660.1355-0.01860.0720.01580.0753-0.0063-0.02810.21770.0562-0.05220.12760.0594-0.03060.12760.05420.047963.480241.411826.1612
250.1514-0.0587-0.03220.0716-0.00380.0521-0.0249-0.04740.00410.02860.004-0.0188-0.081-0.0177-0.02250.18620.0151-0.08770.14020.04520.106457.523461.023742.7753
260.0789-0.0095-0.02070.1624-0.1490.21330.04970.0433-0.03670.03850.0510.01930.02910.05460.08720.36070.1253-0.11250.2423-0.0470.135329.564986.281854.5128
270.46630.53180.0560.6199-0.04790.97830.1273-0.08650.1362-0.09490.02130.0814-0.09930.2101-0.1390.3344-0.07610.01930.2447-0.09360.237330.792995.95760.3929
280.182-0.0668-0.01910.70.18270.24020.0694-0.05420.11650.0664-0.0050.1466-0.1085-0.0008-0.05250.7161-0.05890.15790.6534-0.00710.773220.534793.620972.4743
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(chain A and resid 1:51)
2X-RAY DIFFRACTION2(chain A and resid 52:105)
3X-RAY DIFFRACTION3(chain A and resid 106:181)
4X-RAY DIFFRACTION4(chain A and resid 182:188)
5X-RAY DIFFRACTION5(chain A and resid 189:213)
6X-RAY DIFFRACTION6(chain A and resid 214:241)
7X-RAY DIFFRACTION7(chain A and resid 242:253)
8X-RAY DIFFRACTION8(chain A and resid 254:315)
9X-RAY DIFFRACTION9(chain A and resid 316:404)
10X-RAY DIFFRACTION10(chain A and resid 405:505)
11X-RAY DIFFRACTION11(chain A and resid 506:525)
12X-RAY DIFFRACTION12(chain A and resid 526:554)
13X-RAY DIFFRACTION13(chain A and resid 555:596)
14X-RAY DIFFRACTION14(chain A and resid 597:604)
15X-RAY DIFFRACTION15(chain B and resid 1:48)
16X-RAY DIFFRACTION16(chain B and resid 49:107)
17X-RAY DIFFRACTION17(chain B and resid 108:180)
18X-RAY DIFFRACTION18(chain B and resid 181:186)
19X-RAY DIFFRACTION19(chain B and resid 187:208)
20X-RAY DIFFRACTION20(chain B and resid 209:214)
21X-RAY DIFFRACTION21(chain B and resid 215:246)
22X-RAY DIFFRACTION22(chain B and resid 247:299)
23X-RAY DIFFRACTION23(chain B and resid 300:380)
24X-RAY DIFFRACTION24(chain B and resid 381:500)
25X-RAY DIFFRACTION25(chain B and resid 501:525)
26X-RAY DIFFRACTION26(chain B and resid 526:554)
27X-RAY DIFFRACTION27(chain B and resid 555:595)
28X-RAY DIFFRACTION28(chain B and resid 596:604)

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Related info.:EMDB / PDB / SASBDB / Comparison of 3 databanks / Yorodumi Search / Aug 31, 2016. New EM Navigator & Yorodumi / Yorodumi Papers / Jmol/JSmol / Function and homology information / Changes in new EM Navigator and Yorodumi

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