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- PDB-5t1m: Cetuximab Fab in complex with CQYDLSTRRLKC -

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Open data


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Basic information

Entry
Database: PDB / ID: 5t1m
TitleCetuximab Fab in complex with CQYDLSTRRLKC
Components
  • (CETUXIMAB FAB ...) x 2
  • CYCLIC PEPTIDE CQYDLSTRRLKC
KeywordsIMMUNE SYSTEM / antibody / anti-EGFR
Function / homologyImmunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta / PHOSPHATE ION
Function and homology information
Biological speciesMus musculus (house mouse)
Homo sapiens (human)
synthetic construct (others)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.53 Å
AuthorsBzymek, K.P. / Williams, J.C.
CitationJournal: Acta Crystallogr F Struct Biol Commun / Year: 2016
Title: Natural and non-natural amino-acid side-chain substitutions: affinity and diffraction studies of meditope-Fab complexes.
Authors: Bzymek, K.P. / Avery, K.A. / Ma, Y. / Horne, D.A. / Williams, J.C.
History
DepositionAug 19, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 26, 2016Provider: repository / Type: Initial release
Revision 1.1Nov 9, 2016Group: Database references
Revision 1.2Sep 27, 2017Group: Data collection / Derived calculations / Category: diffrn_detector / pdbx_struct_oper_list
Item: _diffrn_detector.detector / _pdbx_struct_oper_list.symmetry_operation
Revision 1.3Dec 6, 2017Group: Database references / Category: citation
Item: _citation.journal_abbrev / _citation.page_first ..._citation.journal_abbrev / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title
Revision 2.0Dec 25, 2019Group: Derived calculations / Polymer sequence / Category: entity_poly / pdbx_struct_mod_residue
Item: _entity_poly.pdbx_seq_one_letter_code_can / _pdbx_struct_mod_residue.parent_comp_id
Revision 2.1Jul 29, 2020Group: Data collection / Derived calculations / Structure summary
Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_conn / 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 / _struct_conn.pdbx_role
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.2Oct 4, 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
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.3Oct 16, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: CETUXIMAB FAB LIGHT CHAIN
B: CETUXIMAB FAB HEAVY CHAIN
C: CETUXIMAB FAB LIGHT CHAIN
D: CETUXIMAB FAB HEAVY CHAIN
E: CYCLIC PEPTIDE CQYDLSTRRLKC
F: CYCLIC PEPTIDE CQYDLSTRRLKC
H: CYCLIC PEPTIDE CQYDLSTRRLKC
hetero molecules


Theoretical massNumber of molelcules
Total (without water)99,47115
Polymers98,4597
Non-polymers1,0128
Water8,557475
1
A: CETUXIMAB FAB LIGHT CHAIN
B: CETUXIMAB FAB HEAVY CHAIN
E: CYCLIC PEPTIDE CQYDLSTRRLKC
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,9917
Polymers48,4853
Non-polymers5064
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5930 Å2
ΔGint-43 kcal/mol
Surface area18940 Å2
MethodPISA
2
C: CETUXIMAB FAB LIGHT CHAIN
D: CETUXIMAB FAB HEAVY CHAIN
F: CYCLIC PEPTIDE CQYDLSTRRLKC
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,9917
Polymers48,4853
Non-polymers5064
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5810 Å2
ΔGint-43 kcal/mol
Surface area18990 Å2
MethodPISA
3
H: CYCLIC PEPTIDE CQYDLSTRRLKC


Theoretical massNumber of molelcules
Total (without water)1,4891
Polymers1,4891
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area0 Å2
ΔGint0 kcal/mol
Surface area1380 Å2
MethodPISA
Unit cell
Length a, b, c (Å)64.200, 82.500, 212.490
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

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Antibody , 2 types, 4 molecules ACBD

#1: Antibody CETUXIMAB FAB LIGHT CHAIN


Mass: 23287.705 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus, Homo sapiens / Production host: unidentified (others)
#2: Antibody CETUXIMAB FAB HEAVY CHAIN


Mass: 23708.475 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus, Homo sapiens / Production host: unidentified (others)

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Protein/peptide / Sugars , 2 types, 5 molecules EFH

#3: Protein/peptide CYCLIC PEPTIDE CQYDLSTRRLKC


Mass: 1488.756 Da / Num. of mol.: 3 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#5: 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


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
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 , 2 types, 481 molecules

#4: Chemical
ChemComp-PO4 / PHOSPHATE ION


Mass: 94.971 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: PO4
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 475 / Source method: isolated from a natural source / Formula: H2O

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Details

Has protein modificationY

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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: 2.86 Å3/Da / Density % sol: 56.96 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5.5
Details: 0.1 M CITRIC ACID, 0.1 M SODIUM HYDROGEN PHOSPHATE, 0.4 M POTASSIUM HYDROGEN PHOSPHATE, 1.6 M SODIUM DIHYDROGEN PHOSPHATE, PH 5.5

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.5418 Å
DetectorType: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Jun 7, 2011
RadiationMonochromator: VARIMAX / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 2.53→32.99 Å / Num. obs: 37657 / % possible obs: 97.6 % / Observed criterion σ(I): 2 / Redundancy: 4.9 % / Rmerge(I) obs: 0.059 / Net I/σ(I): 24.7
Reflection shellResolution: 2.53→2.6 Å / Redundancy: 4.5 % / Rmerge(I) obs: 0.3 / Mean I/σ(I) obs: 5.21 / % possible all: 91.3

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Processing

Software
NameVersionClassification
XDSdata reduction
XSCALEdata scaling
MOLREPphasing
PHENIX1.8.1_1168refinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4GW1
Resolution: 2.53→32.99 Å / SU ML: 0.31 / Cross valid method: FREE R-VALUE / σ(F): 2 / Phase error: 21.6
RfactorNum. reflection% reflection
Rfree0.216 1883 5 %
Rwork0.153 --
obs0.156 37649 97.6 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.2 Å
Refinement stepCycle: LAST / Resolution: 2.53→32.99 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6869 0 58 475 7402
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0077143
X-RAY DIFFRACTIONf_angle_d1.1449725
X-RAY DIFFRACTIONf_dihedral_angle_d13.1092566
X-RAY DIFFRACTIONf_chiral_restr0.0731099
X-RAY DIFFRACTIONf_plane_restr0.0051242
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.53-2.59840.34081330.20912535X-RAY DIFFRACTION92
2.5984-2.67480.27431430.18972719X-RAY DIFFRACTION97
2.6748-2.76110.25561420.18442690X-RAY DIFFRACTION97
2.7611-2.85980.28461410.18292689X-RAY DIFFRACTION98
2.8598-2.97420.28261440.1862730X-RAY DIFFRACTION98
2.9742-3.10940.2491440.17932732X-RAY DIFFRACTION98
3.1094-3.27320.23861440.17422741X-RAY DIFFRACTION98
3.2732-3.47810.23321440.1572734X-RAY DIFFRACTION98
3.4781-3.74630.18011460.1382779X-RAY DIFFRACTION98
3.7463-4.12270.1861460.12662764X-RAY DIFFRACTION98
4.1227-4.71780.16411470.10772805X-RAY DIFFRACTION99
4.7178-5.93820.17321510.12212861X-RAY DIFFRACTION99
5.9382-32.99140.19981580.17442987X-RAY DIFFRACTION99
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)
13.00772.0789-1.00516.0191-3.68496.09230.08650.09920.00570.49460.3735-0.0072-1.0118-0.3166-0.4880.31250.08550.08880.2701-0.01360.208519.31-23.5611-18.8092
22.29190.64760.66813.4-1.23924.11170.1678-0.26410.31790.26870.0668-0.0663-0.4893-0.0277-0.22620.2526-0.0220.05030.2239-0.07010.185128.9194-27.1214-12.8749
33.11522.4675-1.69315.21240.11989.0883-0.416-0.2254-0.06260.01890.111-0.1018-1.64080.2262-0.27250.47680.07750.07130.2082-0.05340.239928.0408-19.1461-19.8939
41.1344-0.62890.8781.28640.26891.29690.1934-0.34280.2560.51380.27620.5765-0.4559-0.5155-0.37750.1992-0.00740.08240.2472-0.04550.214423.2216-34.9959-13.2109
51.24251.9928-2.77483.3853-4.82836.72360.24490.07190.49410.56260.350.3549-0.44630.0265-0.47920.3210.01530.08880.1664-0.01580.272524.8471-18.3487-34.8163
63.5729-1.1705-0.06654.62470.27232.03410.27720.4752-0.3593-0.5974-0.0518-0.2590.37160.265-0.2010.28150.11490.0620.2489-0.02660.191334.6702-36.7178-57.7245
71.12571.83670.88585.62585.16516.23440.04690.09460.07470.4903-0.17980.26780.3104-0.41650.10220.0849-0.00790.02880.17310.0030.22624.7231-27.224-50.505
82.9090.08922.50980.52681.36825.3248-0.13370.10760.2339-0.1214-0.20410.1598-0.144-0.20690.41470.1479-0.0317-0.02110.2534-0.0120.295319.9456-33.4173-55.4268
92.47890.64330.7882.67531.28853.5813-0.02710.33240.0829-0.2485-0.02630.1635-0.06030.15610.00820.09270.03520.00970.15690.01810.186826.7452-28.2912-54.68
104.72131.13183.40763.31273.07527.6667-0.15940.3419-0.01190.05440.2220.20290.67290.8882-0.0720.19360.02340.00070.24320.0180.165435.4385-50.1189-25.0619
111.5182-0.11940.35941.7686-0.46614.43050.0317-0.1262-0.10390.02570.03780.02960.370.0999-0.07340.1965-0.01670.0030.1479-0.01810.131532.5838-46.93-16.062
123.25170.6887-0.05791.56291.70153.76520.0958-0.08440.5363-1.493-0.15580.76850.11820.2866-0.05910.13010.0660.03610.163-0.06170.216437.8821-33.9572-52.3676
131.85160.7925-1.4922.5512-1.10631.6138-0.1024-0.050.0135-0.01320.0268-0.13310.17730.01960.07260.11030.014-0.02830.1134-0.02310.157535.4665-36.7215-43.9083
143.79732.9309-1.60346.4593-3.83554.2346-0.24230.1707-0.1312-0.02570.2211-0.2780.07420.06270.05610.10960.05140.00520.2095-0.00030.224945.2426-37.7361-47.6272
155.03391.71920.56876.19241.8625.04290.34480.0257-0.1677-0.18480.0294-0.66360.7940.4301-0.34160.34360.079-0.09140.24710.03370.179211.9363-16.7077-17.7089
161.81980.2824-0.43393.4962-0.03224.976-0.0863-0.1703-0.15620.24050.17550.05410.6723-0.2494-0.09520.21410.0295-0.00130.18130.04010.16313.1188-13.9996-11.6136
170.10280.14410.02130.41340.31532.73570.0248-0.1182-0.14620.19420.1719-0.00940.5030.2429-0.18720.24150.0812-0.04570.19270.00860.21665.6784-13.6756-21.0628
180.62190.2842-1.17015.3467-2.77063.3999-0.01890.1232-0.0933-0.19580.0290.070.07860.0263-0.00260.0889-0.048-0.05630.1212-0.03210.13822.9981-5.8355-51.6746
190.6211.2205-0.81762.055-2.19183.0139-0.12310.0824-0.23030.20110.1264-0.1933-0.1517-0.09420.0070.08980.01150.01160.2315-0.03680.20966.5511-9.5075-44.7844
200.9261-0.6128-0.1446.1893-2.87414.4013-0.04510.2096-0.1155-0.55370.02150.03320.2816-0.00340.01410.0981-0.07430.02610.1896-0.05620.15856.2159-6.5688-58.1499
213.95364.6274-5.70927.9983-5.13959.2901-0.28370.2416-0.0422-0.45490.2201-0.0134-0.7056-0.5582-0.07220.29260.0955-0.01490.27720.01490.2094-3.17210.8921-21.8877
222.48190.4348-0.5882.89570.80113.2160.0653-0.13580.05640.0947-0.00540.0369-0.4728-0.3305-0.07690.22960.0562-0.0010.21550.01220.1104-0.82655.3856-10.1939
232.74980.8289-1.57562.2619-1.50324.32520.0274-0.10090.3268-0.00520.06610.0909-0.75450.1107-0.09890.37510.0208-0.02820.26-0.03490.152-0.055410.1332-14.0032
240.86030.6630.73610.79230.37294.1577-0.03150.0420.07640.10940.056-0.0202-0.1987-0.1469-0.06420.13110.06350.05090.1362-0.00020.1554-0.43373.1464-17.6275
254.06590.28130.40681.2353-1.63424.0561-0.35660.2199-0.2731-1.06020.4624-0.06-0.323-0.2375-0.12910.0297-0.00730.01710.168-0.01180.1048-6.1668-1.954-49.6752
264.11962.83460.68894.86111.68713.58550.0507-0.1016-0.13360.2080.16330.2274-0.3168-0.2403-0.16760.1270.0443-0.0040.13410.05560.2028-5.79122.292-40.0141
273.82452.40851.46115.0340.66862.31760.13960.0712-0.1270.0920.0432-0.0216-0.0278-0.0496-0.17630.11020.00570.02350.1125-0.00690.1245-2.8819-3.9165-43.589
285.0721.65072.8625.68691.82288.18410.3407-0.3419-0.2261-0.1547-0.26980.9319-0.1112-0.9708-0.02080.12310.05190.01640.31010.04960.3344-15.7158-3.0024-45.4508
296.41292.22640.49576.09543.4555.4729-0.3493-0.23180.3012-0.4279-0.16760.5283-0.5993-0.45350.42990.10170.02670.00360.21710.02890.1871-11.04475.096-44.5619
307.6505-1.4343-4.68175.0482.58176.23720.05410.34940.1661-0.2121-0.22070.3614-0.0491-0.88720.12490.1152-0.0118-0.00950.3504-0.01430.200423.3947-34.986-30.7823
312.8835-4.02331.25978.6374-1.40927.07420.02150.0527-0.0805-0.3471-0.0374-0.32180.09890.8743-0.01150.13820.05310.02680.3158-0.00880.15498.2973-4.2143-28.8049
322.55970.5443-3.45774.87750.13185.4358-0.6694-0.6119-1.29170.8062-0.2999-1.39721.53680.97570.92091.21050.1742-0.10350.670.20250.707445.3125-18.2657-61.9508
331.99943.95670.92071.3507-0.13722.9777-0.7620.6567-1.2065-1.51281.2937-2.48480.10470.3256-0.4121.40590.1538-0.04340.5995-0.62650.827815.418-49.5959-22.5306
341.99961.32770.96421.6689-2.94746.0592-1.63652.73562.9284-4.40952.42611.45851.0974-1.7446-0.52080.7553-0.60860.0531.08520.19660.70416.51548.5937-19.6409
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN A AND (RESID 1:25 )
2X-RAY DIFFRACTION2CHAIN A AND (RESID 26:69 )
3X-RAY DIFFRACTION3CHAIN A AND (RESID 70:83 )
4X-RAY DIFFRACTION4CHAIN A AND (RESID 84:101 )
5X-RAY DIFFRACTION5CHAIN A AND (RESID 102:113 )
6X-RAY DIFFRACTION6CHAIN A AND (RESID 114:128 )
7X-RAY DIFFRACTION7CHAIN A AND (RESID 129:150 )
8X-RAY DIFFRACTION8CHAIN A AND (RESID 151:163 )
9X-RAY DIFFRACTION9CHAIN A AND (RESID 164:213 )
10X-RAY DIFFRACTION10CHAIN B AND (RESID 1:21 )
11X-RAY DIFFRACTION11CHAIN B AND (RESID 22:121 )
12X-RAY DIFFRACTION12CHAIN B AND (RESID 122:142 )
13X-RAY DIFFRACTION13CHAIN B AND (RESID 143:192 )
14X-RAY DIFFRACTION14CHAIN B AND (RESID 193:220 )
15X-RAY DIFFRACTION15CHAIN C AND (RESID 1:25 )
16X-RAY DIFFRACTION16CHAIN C AND (RESID 26:75 )
17X-RAY DIFFRACTION17CHAIN C AND (RESID 76:113 )
18X-RAY DIFFRACTION18CHAIN C AND (RESID 114:150 )
19X-RAY DIFFRACTION19CHAIN C AND (RESID 151:174 )
20X-RAY DIFFRACTION20CHAIN C AND (RESID 175:213 )
21X-RAY DIFFRACTION21CHAIN D AND (RESID 1:21 )
22X-RAY DIFFRACTION22CHAIN D AND (RESID 22:61 )
23X-RAY DIFFRACTION23CHAIN D AND (RESID 62:101 )
24X-RAY DIFFRACTION24CHAIN D AND (RESID 102:121 )
25X-RAY DIFFRACTION25CHAIN D AND (RESID 122:145 )
26X-RAY DIFFRACTION26CHAIN D AND (RESID 146:165 )
27X-RAY DIFFRACTION27CHAIN D AND (RESID 166:195 )
28X-RAY DIFFRACTION28CHAIN D AND (RESID 196:205 )
29X-RAY DIFFRACTION29CHAIN D AND (RESID 206:220 )
30X-RAY DIFFRACTION30CHAIN E AND (RESID 1:12 )
31X-RAY DIFFRACTION31CHAIN F AND (RESID 1:12 )
32X-RAY DIFFRACTION32CHAIN H AND (RESID 1:12 )
33X-RAY DIFFRACTION33CHAIN B AND (RESID 301:301)
34X-RAY DIFFRACTION34CHAIN D AND (RESID 301:301)

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Yorodumi

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  • Yorodumi is a browser for structure data from EMDB, PDB, SASBDB, etc.
  • This page is also the successor to EM Navigator detail page, and also detail information page/front-end page for Omokage search.
  • The word "yorodu" (or yorozu) is an old Japanese word meaning "ten thousand". "mi" (miru) is to see.

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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