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- PDB-8r3a: NT-26 Arsenite oxidase B F108C-G123C -

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Basic information

Entry
Database: PDB / ID: 8r3a
TitleNT-26 Arsenite oxidase B F108C-G123C
Components
  • AroA
  • Arsenite oxidase small subunit AioB Rieske [2Fe-2S] cluster
KeywordsOXIDOREDUCTASE / arsenite oxidase / Rieske [2Fe-2S] centre
Function / homology
Function and homology information


arsenate reductase (azurin) / oxidoreductase complex / molybdopterin cofactor binding / 3 iron, 4 sulfur cluster binding / NADH dehydrogenase activity / respiratory electron transport chain / 2 iron, 2 sulfur cluster binding / oxidoreductase activity / metal ion binding / membrane
Similarity search - Function
Arsenite oxidase subunit AioB/Iodate reductase subunit IdrB, small subunit / Arsenite oxidase subunit AioA/Iodate reductase subunit IdrA, large subunit / Arsenite oxidase subunit AioA/Iodate reductase subunit IdrA, 3Fe-4S cluster / Rieske 3Fe-4S / Molybdopterin dinucleotide-binding domain / Molydopterin dinucleotide binding domain / Rieske [2Fe-2S] domain / Aspartate decarboxylase-like domain superfamily / Rieske [2Fe-2S] iron-sulphur domain / Rieske [2Fe-2S] iron-sulfur domain profile. ...Arsenite oxidase subunit AioB/Iodate reductase subunit IdrB, small subunit / Arsenite oxidase subunit AioA/Iodate reductase subunit IdrA, large subunit / Arsenite oxidase subunit AioA/Iodate reductase subunit IdrA, 3Fe-4S cluster / Rieske 3Fe-4S / Molybdopterin dinucleotide-binding domain / Molydopterin dinucleotide binding domain / Rieske [2Fe-2S] domain / Aspartate decarboxylase-like domain superfamily / Rieske [2Fe-2S] iron-sulphur domain / Rieske [2Fe-2S] iron-sulfur domain profile. / Rieske [2Fe-2S] iron-sulphur domain superfamily / : / Molybdopterin oxidoreductase / Molybdopterin oxidoreductase / Twin arginine translocation (Tat) signal profile. / Twin-arginine translocation pathway, signal sequence
Similarity search - Domain/homology
MOLYBDENUM(IV) ION / FE3-S4 CLUSTER / FE2/S2 (INORGANIC) CLUSTER / Chem-MGD / OXYGEN ATOM / DI(HYDROXYETHYL)ETHER / SERINE / Arsenite oxidase small subunit AioB Rieske [2Fe-2S] cluster / AroA
Similarity search - Component
Biological speciesPseudorhizobium banfieldiae (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.894 Å
AuthorsEngrola, F. / Santos-Silva, T. / Correia, M.A.S. / Romao, M.J.
Funding support Portugal, 1items
OrganizationGrant numberCountry
Fundacao para a Ciencia e a Tecnologia Portugal
CitationJournal: To Be Published
Title: NT-26 Arsenite oxidase B F108C-G123C
Authors: Engrola, F. / Santos-Silva, T.
History
DepositionNov 8, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0May 21, 2025Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: AroA
B: Arsenite oxidase small subunit AioB Rieske [2Fe-2S] cluster
C: AroA
D: Arsenite oxidase small subunit AioB Rieske [2Fe-2S] cluster
E: AroA
F: Arsenite oxidase small subunit AioB Rieske [2Fe-2S] cluster
G: AroA
H: Arsenite oxidase small subunit AioB Rieske [2Fe-2S] cluster
hetero molecules


Theoretical massNumber of molelcules
Total (without water)460,34080
Polymers446,8898
Non-polymers13,45172
Water46,2812569
1
A: AroA
B: Arsenite oxidase small subunit AioB Rieske [2Fe-2S] cluster
hetero molecules


Theoretical massNumber of molelcules
Total (without water)115,02120
Polymers111,7222
Non-polymers3,29918
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10840 Å2
ΔGint-82 kcal/mol
Surface area31480 Å2
MethodPISA
2
C: AroA
D: Arsenite oxidase small subunit AioB Rieske [2Fe-2S] cluster
hetero molecules


Theoretical massNumber of molelcules
Total (without water)114,89016
Polymers111,7222
Non-polymers3,16814
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9520 Å2
ΔGint-92 kcal/mol
Surface area31240 Å2
MethodPISA
3
E: AroA
F: Arsenite oxidase small subunit AioB Rieske [2Fe-2S] cluster
hetero molecules


Theoretical massNumber of molelcules
Total (without water)115,57725
Polymers111,7222
Non-polymers3,85523
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11610 Å2
ΔGint-60 kcal/mol
Surface area31550 Å2
MethodPISA
4
G: AroA
H: Arsenite oxidase small subunit AioB Rieske [2Fe-2S] cluster
hetero molecules


Theoretical massNumber of molelcules
Total (without water)114,85219
Polymers111,7222
Non-polymers3,13017
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11360 Å2
ΔGint-58 kcal/mol
Surface area31650 Å2
MethodPISA
Unit cell
Length a, b, c (Å)141.607, 148.928, 231.901
Angle α, β, γ (deg.)90, 90, 90
Int Tables number18
Space group name H-MP22121
Components on special symmetry positions
IDModelComponents
11C-1097-

HOH

21G-1355-

HOH

31G-1545-

HOH

41G-1565-

HOH

51G-1592-

HOH

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21A
32A
42A
53A
63A
74A
84A
95A
105A
116A
126A
137A
147A
158A
168A
179A
189A
1910A
2010A
2111A
2211A
2312A
2412A

NCS domain segments:

Auth asym-ID: A

Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDLabel asym-IDAuth seq-IDLabel seq-ID
111ALAALATYRTYRA2 - 8422 - 842
211ALAALATYRTYRA2 - 8422 - 842
322ALAALATYRTYRA2 - 8422 - 842
422ALAALATYRTYRA2 - 8422 - 842
533ALAALATYRTYRA2 - 8422 - 842
633ALAALATYRTYRA2 - 8422 - 842
744GLNGLNGLYGLYA43 - 17543 - 175
844GLNGLNGLYGLYA43 - 17543 - 175
955GLNGLNGLYGLYA43 - 17543 - 175
1055GLNGLNGLYGLYA43 - 17543 - 175
1166GLNGLNGLYGLYA43 - 17543 - 175
1266GLNGLNGLYGLYA43 - 17543 - 175
1377ALAALASERSERA - I2 - 9012
1477ALAALASERSERA - I2 - 9012
1588ALAALASERSERA - I2 - 9012
1688ALAALASERSERA - I2 - 9012
1799GLNGLNGLYGLYA43 - 17543 - 175
1899GLNGLNGLYGLYA43 - 17543 - 175
191010GLNGLNGLYGLYA43 - 17543 - 175
201010GLNGLNGLYGLYA43 - 17543 - 175
211111ALAALASERSERA - I2 - 9012
221111ALAALASERSERA - I2 - 9012
231212GLNGLNGLYGLYA43 - 17543 - 175
241212GLNGLNGLYGLYA43 - 17543 - 175

NCS ensembles :
IDDetails
1Local NCS retraints between domains: 1 2
2Local NCS retraints between domains: 3 4
3Local NCS retraints between domains: 5 6
4Local NCS retraints between domains: 7 8
5Local NCS retraints between domains: 9 10
6Local NCS retraints between domains: 11 12
7Local NCS retraints between domains: 13 14
8Local NCS retraints between domains: 15 16
9Local NCS retraints between domains: 17 18
10Local NCS retraints between domains: 19 20
11Local NCS retraints between domains: 21 22
12Local NCS retraints between domains: 23 24

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Components

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Protein , 2 types, 8 molecules ACEGBDFH

#1: Protein
AroA


Mass: 93381.633 Da / Num. of mol.: 4 / Mutation: F108C-G123C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudorhizobium banfieldiae (bacteria) / Gene: aroA / Production host: Escherichia coli (E. coli) / References: UniProt: Q6VAL8
#2: Protein
Arsenite oxidase small subunit AioB Rieske [2Fe-2S] cluster


Mass: 18340.561 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudorhizobium banfieldiae (bacteria) / Gene: aioB / Production host: Escherichia coli (E. coli) / References: UniProt: L0NMC5

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Non-polymers , 13 types, 2641 molecules

#3: Chemical ChemComp-SER / SERINE


Type: L-peptide linking / Mass: 105.093 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H7NO3
#4: Chemical
ChemComp-4MO / MOLYBDENUM(IV) ION


Mass: 95.940 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mo / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical
ChemComp-F3S / FE3-S4 CLUSTER


Mass: 295.795 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe3S4 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical...
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: C2H6O2
#7: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C4H10O3
#8: Chemical
ChemComp-MGD / 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE / MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE


Mass: 740.557 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C20H26N10O13P2S2 / Feature type: SUBJECT OF INVESTIGATION
#9: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO4
#10: Chemical
ChemComp-P33 / 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL / HEPTAETHYLENE GLYCOL / PEG330


Mass: 326.383 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C14H30O8 / Comment: precipitant*YM
#11: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H8O3
#12: Chemical
ChemComp-O / OXYGEN ATOM


Mass: 15.999 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Formula: O / Feature type: SUBJECT OF INVESTIGATION
#13: Chemical
ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER


Mass: 175.820 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe2S2 / Feature type: SUBJECT OF INVESTIGATION
#14: Chemical ChemComp-1PE / PENTAETHYLENE GLYCOL / PEG400


Mass: 238.278 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C10H22O6 / Comment: precipitant*YM
#15: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2569 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
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: 2.74 Å3/Da / Density % sol: 55.04 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, sitting drop
Details: 2M ammonium sulphate, 0.1 M Hepes pH 7.5 and 2% (v/v) polyethylene glycol (PEG) 400

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1.00002 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 29, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.00002 Å / Relative weight: 1
ReflectionResolution: 1.89→49.32 Å / Num. obs: 384388 / % possible obs: 99.4 % / Redundancy: 2 % / CC1/2: 0.998 / Net I/σ(I): 13.98
Reflection shellResolution: 1.89→2.01 Å / Num. unique obs: 60388 / CC1/2: 0.636

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Processing

Software
NameVersionClassification
REFMAC5.8.0419refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.894→49.32 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.959 / SU B: 3.092 / SU ML: 0.085 / Cross valid method: FREE R-VALUE / ESU R: 0.113 / ESU R Free: 0.109
Details: Hydrogens have been added in their riding positions
RfactorNum. reflection% reflection
Rfree0.1854 16000 5.004 %
Rwork0.1523 365109 -
all0.154 --
obs-300000 99.431 %
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
Displacement parametersBiso mean: 28.817 Å2
Baniso -1Baniso -2Baniso -3
1--0.007 Å2-0 Å2-0 Å2
2--0.002 Å2-0 Å2
3---0.005 Å2
Refinement stepCycle: LAST / Resolution: 1.894→49.32 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms30162 0 767 2569 33498
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0150.01232162
X-RAY DIFFRACTIONr_bond_other_d0.0010.01629471
X-RAY DIFFRACTIONr_angle_refined_deg2.0461.82443641
X-RAY DIFFRACTIONr_angle_other_deg0.6981.76167836
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.96854016
X-RAY DIFFRACTIONr_dihedral_angle_2_deg12.9675244
X-RAY DIFFRACTIONr_dihedral_angle_other_2_deg1.163516
X-RAY DIFFRACTIONr_dihedral_angle_3_deg12.512105071
X-RAY DIFFRACTIONr_dihedral_angle_6_deg15.425101546
X-RAY DIFFRACTIONr_chiral_restr0.1140.24577
X-RAY DIFFRACTIONr_gen_planes_refined0.0110.0239029
X-RAY DIFFRACTIONr_gen_planes_other0.0010.027571
X-RAY DIFFRACTIONr_nbd_refined0.2140.26424
X-RAY DIFFRACTIONr_symmetry_nbd_other0.1970.228738
X-RAY DIFFRACTIONr_nbtor_refined0.1810.215844
X-RAY DIFFRACTIONr_symmetry_nbtor_other0.0840.216984
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1560.22247
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_other0.0470.24
X-RAY DIFFRACTIONr_metal_ion_refined0.0990.219
X-RAY DIFFRACTIONr_symmetry_nbd_refined0.2310.220
X-RAY DIFFRACTIONr_nbd_other0.1860.283
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_refined0.130.227
X-RAY DIFFRACTIONr_mcbond_it3.1442.62715911
X-RAY DIFFRACTIONr_mcbond_other3.1442.62715911
X-RAY DIFFRACTIONr_mcangle_it3.7394.70219978
X-RAY DIFFRACTIONr_mcangle_other3.744.70219979
X-RAY DIFFRACTIONr_scbond_it4.9413.01516251
X-RAY DIFFRACTIONr_scbond_other4.9413.01616252
X-RAY DIFFRACTIONr_scangle_it6.7855.31823631
X-RAY DIFFRACTIONr_scangle_other6.7855.31823632
X-RAY DIFFRACTIONr_lrange_it7.30524.82836606
X-RAY DIFFRACTIONr_lrange_other7.25824.55536050
X-RAY DIFFRACTIONr_ncsr_local_group_10.0660.0529029
X-RAY DIFFRACTIONr_ncsr_local_group_20.0640.0529055
X-RAY DIFFRACTIONr_ncsr_local_group_30.0640.0529026
X-RAY DIFFRACTIONr_ncsr_local_group_40.0320.054108
X-RAY DIFFRACTIONr_ncsr_local_group_50.0480.054068
X-RAY DIFFRACTIONr_ncsr_local_group_60.0330.054108
X-RAY DIFFRACTIONr_ncsr_local_group_70.0550.0529217
X-RAY DIFFRACTIONr_ncsr_local_group_80.0580.0529105
X-RAY DIFFRACTIONr_ncsr_local_group_90.0470.054023
X-RAY DIFFRACTIONr_ncsr_local_group_100.0310.054061
X-RAY DIFFRACTIONr_ncsr_local_group_110.0570.0528965
X-RAY DIFFRACTIONr_ncsr_local_group_120.0490.054019
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)Weight position
11AX-RAY DIFFRACTIONLocal ncs0.06640.0501
12AX-RAY DIFFRACTIONLocal ncs0.06640.0501
23AX-RAY DIFFRACTIONLocal ncs0.063940.0501
24AX-RAY DIFFRACTIONLocal ncs0.063940.0501
35AX-RAY DIFFRACTIONLocal ncs0.063840.0501
36AX-RAY DIFFRACTIONLocal ncs0.063840.0501
47AX-RAY DIFFRACTIONLocal ncs0.03240.0501
48AX-RAY DIFFRACTIONLocal ncs0.03240.0501
59AX-RAY DIFFRACTIONLocal ncs0.04840.0501
510AX-RAY DIFFRACTIONLocal ncs0.04840.0501
611AX-RAY DIFFRACTIONLocal ncs0.033260.0501
612AX-RAY DIFFRACTIONLocal ncs0.033260.0501
713AX-RAY DIFFRACTIONLocal ncs0.054670.0501
714AX-RAY DIFFRACTIONLocal ncs0.054670.0501
815AX-RAY DIFFRACTIONLocal ncs0.057960.0501
816AX-RAY DIFFRACTIONLocal ncs0.057960.0501
917AX-RAY DIFFRACTIONLocal ncs0.046740.05009
918AX-RAY DIFFRACTIONLocal ncs0.046740.05009
1019AX-RAY DIFFRACTIONLocal ncs0.030780.0501
1020AX-RAY DIFFRACTIONLocal ncs0.030780.0501
1121AX-RAY DIFFRACTIONLocal ncs0.056750.0501
1122AX-RAY DIFFRACTIONLocal ncs0.056750.0501
1223AX-RAY DIFFRACTIONLocal ncs0.048580.0501
1224AX-RAY DIFFRACTIONLocal ncs0.048580.0501
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.894-1.9430.37113720.35720000X-RAY DIFFRACTION94.3623
1.943-1.9960.30714010.29820000X-RAY DIFFRACTION99.8915
1.996-2.0540.28612750.26325510X-RAY DIFFRACTION99.7542
2.054-2.1170.24712790.21420000X-RAY DIFFRACTION99.9464
2.117-2.1870.22313080.18320000X-RAY DIFFRACTION99.9448
2.187-2.2630.20311570.16823345X-RAY DIFFRACTION99.947
2.263-2.3480.19711970.15420000X-RAY DIFFRACTION99.9493
2.348-2.4440.18512100.14620000X-RAY DIFFRACTION99.93
2.444-2.5520.1810740.13820000X-RAY DIFFRACTION99.7435
2.552-2.6770.18110780.13619817X-RAY DIFFRACTION99.6709
2.677-2.8210.18410240.13818911X-RAY DIFFRACTION99.99
2.821-2.9910.1799160.13817993X-RAY DIFFRACTION99.9841
2.991-3.1970.1848690.14316895X-RAY DIFFRACTION99.9437
3.197-3.4520.1729100.13715671X-RAY DIFFRACTION99.8855
3.452-3.780.1577640.12614464X-RAY DIFFRACTION99.4189
3.78-4.2230.1436930.1113134X-RAY DIFFRACTION99.7259
4.223-4.870.1245500.10711771X-RAY DIFFRACTION99.9432
4.87-5.950.1675790.1369921X-RAY DIFFRACTION99.9714
5.95-8.3540.1543510.147801X-RAY DIFFRACTION98.8361
8.354-49.320.1822240.1654609X-RAY DIFFRACTION99.7935

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