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- PDB-2he9: Structure of the peptidylprolyl isomerase domain of the human NK-... -

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Open data


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Basic information

Entry
Database: PDB / ID: 2he9
TitleStructure of the peptidylprolyl isomerase domain of the human NK-tumour recognition protein
ComponentsNK-tumor recognition protein
KeywordsISOMERASE / Cyclosporin / Membrane / Rotamase / Peptidylprolyl isomerase / Structural Genomics / Structural Genomics Consortium / SGC
Function / homology
Function and homology information


cyclosporin A binding / protein peptidyl-prolyl isomerization / peptidylprolyl isomerase / peptidyl-prolyl cis-trans isomerase activity / protein folding / intracellular membrane-bounded organelle / nucleus / plasma membrane / cytoplasm
Similarity search - Function
Cyclophilin-like / Cyclophilin / Cyclophilin-type peptidyl-prolyl cis-trans isomerase, conserved site / Cyclophilin-type peptidyl-prolyl cis-trans isomerase signature. / Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain profile. / Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain / Cyclophilin type peptidyl-prolyl cis-trans isomerase/CLD / Cyclophilin-like domain superfamily / Beta Barrel / Mainly Beta
Similarity search - Domain/homology
NK-tumor recognition protein
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2 Å
AuthorsWalker, J.R. / Davis, T. / Newman, E.M. / MacKenzie, F. / Butler-Cole, C. / Finerty Jr., P.J. / Weigelt, J. / Sundstrom, M. / Arrowsmith, C.H. / Edwards, A.M. ...Walker, J.R. / Davis, T. / Newman, E.M. / MacKenzie, F. / Butler-Cole, C. / Finerty Jr., P.J. / Weigelt, J. / Sundstrom, M. / Arrowsmith, C.H. / Edwards, A.M. / Bochkarev, A. / Dhe-Paganon, S. / Structural Genomics Consortium (SGC)
CitationJournal: PLoS Biol. / Year: 2010
Title: Structural and biochemical characterization of the human cyclophilin family of peptidyl-prolyl isomerases.
Authors: Davis, T.L. / Walker, J.R. / Campagna-Slater, V. / Finerty, P.J. / Paramanathan, R. / Bernstein, G. / MacKenzie, F. / Tempel, W. / Ouyang, H. / Lee, W.H. / Eisenmesser, E.Z. / Dhe-Paganon, S.
History
DepositionJun 21, 2006Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 18, 2006Provider: repository / Type: Initial release
Revision 1.1May 1, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Feb 7, 2018Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.name
Revision 1.4Aug 30, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / 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 / _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: NK-tumor recognition protein
B: NK-tumor recognition protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)42,5353
Polymers42,4392
Non-polymers961
Water4,954275
1
A: NK-tumor recognition protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)21,3152
Polymers21,2191
Non-polymers961
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: NK-tumor recognition protein


Theoretical massNumber of molelcules
Total (without water)21,2191
Polymers21,2191
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)64.753, 72.786, 73.014
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP21212
Components on special symmetry positions
IDModelComponents
11A-231-

HOH

21A-315-

HOH

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Components

#1: Protein NK-tumor recognition protein / Natural-killer cells cyclophilin-related protein / NK-TR protein


Mass: 21219.324 Da / Num. of mol.: 2
Fragment: peptidylprolyl isomerase cyclophilin-type domain (residues 7-179)
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: NKTR / Plasmid: pET28-LIC / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: P30414, peptidylprolyl isomerase
#2: Chemical ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO4
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 275 / 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: 1

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Sample preparation

CrystalDensity Matthews: 2.03 Å3/Da / Density % sol: 39.3 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop
Details: Well solution: 21% Peg 3350, 0.25M potassium sulfate; Protein solution: 50 mM Tris pH 7.5, 100 mM NaCl, 1 mM DTT, 15 mg/mL protein, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU / Wavelength: 1.5418
DetectorType: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Jun 10, 2006
RadiationMonochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 2→20 Å / Num. all: 23807 / Num. obs: 23807 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 7 % / Rsym value: 0.146 / Net I/σ(I): 15.2
Reflection shellResolution: 2→2.07 Å / Redundancy: 6.5 % / Num. unique all: 2317 / Rsym value: 0.769 / % possible all: 98.7

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Processing

Software
NameVersionClassification
REFMAC5.2.0019refinement
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: pdb entry 1ZCX

1zcx
PDB Unreleased entry


Resolution: 2→19.91 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.946 / SU B: 6.955 / SU ML: 0.099 / Cross valid method: THROUGHOUT / ESU R: 0.158 / ESU R Free: 0.147 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.19752 1215 5.1 %RANDOM
Rwork0.14631 ---
obs0.14889 22557 99.9 %-
all-23772 --
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 20.605 Å2
Baniso -1Baniso -2Baniso -3
1--0.82 Å20 Å20 Å2
2--1.59 Å20 Å2
3----0.77 Å2
Refinement stepCycle: LAST / Resolution: 2→19.91 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2708 0 5 275 2988
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0170.0222775
X-RAY DIFFRACTIONr_angle_refined_deg1.5151.9513731
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.3065350
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.1323.937127
X-RAY DIFFRACTIONr_dihedral_angle_3_deg12.66315483
X-RAY DIFFRACTIONr_dihedral_angle_4_deg20.0461514
X-RAY DIFFRACTIONr_chiral_restr0.1110.2395
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.022113
X-RAY DIFFRACTIONr_nbd_refined0.2030.21215
X-RAY DIFFRACTIONr_nbtor_refined0.3150.21893
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1220.2220
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.1750.237
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1280.216
X-RAY DIFFRACTIONr_mcbond_it2.1231767
X-RAY DIFFRACTIONr_mcangle_it2.50342758
X-RAY DIFFRACTIONr_scbond_it4.02551123
X-RAY DIFFRACTIONr_scangle_it5.5437972
LS refinement shellResolution: 2.004→2.056 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.289 84 -
Rwork0.19 1602 -
obs--98.71 %
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)
14.0805-0.20721.35721.92281.77843.1097-0.03560.20940.0446-0.23090.00120.0593-0.1176-0.21540.03440.085600.02520.0720.01180.082439.27155.655937.6847
21.727-0.86632.37841.428-3.509212.9402-0.1876-0.10030.13050.03290.21060.0356-0.5073-0.3603-0.02290.05780.01250.01380.0824-0.02790.068642.19229.985351.8122
31.871.43572.96329.04649.809719.35530.04970.15560.1558-0.0409-0.12770.1645-0.0563-0.33820.0780.0645-0.0043-0.01160.06230.01760.094842.1357.245234.0818
42.2424-5.1309-0.200414.24261.83010.76960.2390.1362-0.0539-0.1545-0.15340.1165-0.06620.262-0.08560.0712-0.0440.0030.0957-0.0020.024544.08190.497123.2194
52.7910.9858-1.11752.0675-0.15972.6992-0.05840.0182-0.2777-0.1587-0.02660.0590.1267-0.13960.0850.0584-0.0017-0.01230.0456-0.01480.106540.667-5.765234.4882
68.9662-3.11840.0758.4385-1.4463.1793-0.1616-0.5916-0.18670.79960.29880.2688-0.0536-0.0738-0.13730.09710.00690.0410.01620.05310.126743.6681-14.807743.6034
70.7476-0.87050.11342.42490.82070.6602-0.1254-0.2338-0.2024-0.1187-0.05820.10360.0050.04310.18360.0926-0.00160.02190.0558-0.0020.048345.5316-1.763845.1728
811.46334.0967-2.17887.6056-8.34729.7413-0.0247-0.30370.1452-0.0428-0.1431-0.2061-0.24750.54290.16780.069-0.02430.0220.1278-0.05640.101659.55988.826142.7328
92.1547-0.9128-0.7671.09190.48961.33540.0746-0.181-0.21450.0312-0.1888-0.170.0880.06180.11420.10130.016-0.01730.08630.00250.069951.4873-1.389843.4098
103.14386.8657-0.091918.59747.949618.43650.1713-0.4063-0.62210.4669-0.1845-0.630.32880.04580.01320.0510.0416-0.03870.06390.02150.081654.4443-7.822846.9901
114.11110.0363-2.89340.39220.18042.14470.21680.0652-0.40740.0038-0.16980.07730.3288-0.03-0.0470.0841-0.0011-0.00130.0023-0.01430.087245.9624-12.513635.2487
128.25013.4248-5.943811.0617-6.679812.115-0.18690.28-0.389-0.1978-0.0146-0.34280.80280.1850.20150.08440.00860.00760.0347-0.02860.095152.9603-10.592830.7333
130.87090.25850.08832.46780.90531.7211-0.01930.15420.0674-0.25340.06210.0339-0.0926-0.0084-0.04290.0701-0.0066-0.00270.0641-0.00530.063853.30385.412127.2482
1415.4045-9.5977-3.688111.44744.04682.5912-0.1949-0.4482-0.47210.2970.1495-0.1210.25130.14940.04540.1277-0.0064-0.00240.10220.02150.10357.4001-5.527934.0874
150.8279-0.6106-0.09412.599-0.06052.1815-0.0734-0.00270.03860.00930.0938-0.19620.00080.1307-0.02050.05370.00180.00530.0968-0.00890.089853.83410.269835.8971
160.5415-0.1015-0.49461.29770.36381.5768-0.08970.05920.02780.10920.0892-0.0214-0.00850.10070.00050.06480.0016-0.00440.05520.00210.067454.18685.688330.7909
175.30490.15744.59434.4807-1.491110.8349-0.0774-0.33130.65310.07870.03520.0935-0.2863-0.25140.04220.0403-0.02040.04030.0533-0.02020.127948.310414.630843.4269
187.5299-2.2832-2.64427.0959-0.98651.4279-0.2595-0.26550.35250.32580.159-0.2204-0.14610.24650.10060.0992-0.0172-0.0130.0953-0.04630.090758.37599.795650.3243
1913.6834-3.4-3.08221.34760.45930.8812-0.2155-0.2184-0.53330.01640.05560.19290.08430.21230.15990.0728-0.01650.01070.086-0.02310.070155.23754.230552.6871
204.48340.32013.34512.00150.66724.8369-0.016-0.20180.2648-0.0251-0.11190.0923-0.0825-0.30250.12790.0606-0.00380.01490.0817-0.00670.091737.92752.771443.002
213.0323-0.2213-0.64723.39560.376613.33740.0179-0.2272-0.10890.33940.09350.06690.4068-0.3263-0.11140.078-0.0149-0.010.07120.03090.107140.6342-0.43396.079
224.26462.09741.16863.1149-2.16149.9570.16330.2895-0.2597-0.18970.0048-0.07050.41190.12-0.1680.06830.0105-0.00480.0677-0.04820.078946.4259-0.0497-11.7732
231.3883-1.2792-3.2662.51355.247514.5099-0.05040.0555-0.2230.2126-0.08260.11240.5358-0.24920.1330.07940.0019-0.0040.07520.02240.082144.2361-0.38456.6909
241.78980.4567-0.28120.8441-0.27269.76010.093-0.2088-0.00150.058-0.07650.1393-0.1176-0.055-0.01650.0533-0.00450.0170.05760.01570.073939.65039.022214.6677
251.2093-0.54131.13526.6934-2.31651.8340.02650.05470.1272-0.10530.02880.2247-0.1015-0.1628-0.05530.04750.02980.00040.08810.00370.063832.511514.39841.9519
261.4218-1.8149-1.57654.48762.45376.3545-0.03180.33090.0597-0.0356-0.12440.44930.1579-0.3690.15620.0634-0.0170.01430.0667-0.0160.086236.78459.4685-1.9058
279.6127-3.7307-1.32815.5081-0.78838.8594-0.05030.17440.26280.11350.1151-0.3527-0.3640.1651-0.06490.0964-0.00880.01880.08410.01510.044751.008110.9131-3.6119
2846.639811.196411.68047.3259-3.169310.61830.17851.287-1.3508-0.18490.1816-0.3370.22370.4875-0.360.0435-0.0209-0.00510.13-0.03030.123260.79268.36380.9573
292.5161-1.4005-1.54713.18032.04461.53470.0070.13550.2880.1407-0.08290.0289-0.1502-0.01470.07580.0676-0.02340.02380.07750.02080.060345.215413.191-1.4012
3017.4166-2.7369-10.45691.77712.053312.49810.53050.40150.5081-0.4767-0.1263-0.2539-0.71490.1073-0.40420.10270.01530.0434-0.00620.04370.07243.79719.5492-3.1904
316.99430.14594.30583.97610.71293.2198-0.08850.10970.4960.1193-0.11590.0842-0.16480.04840.20430.10280.01150.03110.0619-0.01310.052639.123719.415110.3809
321.944-0.31410.21411.57950.79682.35950.052-0.1508-0.00920.10850.0725-0.05890.01020.1601-0.12440.0526-0.0181-0.00010.07570.01320.053251.80658.850814.1655
3317.5017-3.4948-7.393913.77416.180523.28110.4589-0.0161.2668-0.64340.2101-0.4-1.49890.5292-0.6690.1228-0.06810.013-0.02170.01040.110748.458923.460610.022
340.1269-0.7765-0.07295.067-0.14641.15230.0462-0.02180.03420.01570.0447-0.1233-0.21180.0775-0.09080.0722-0.01420.01210.04540.00720.060244.829215.69715.3746
351.41570.03710.655212.0611-2.135610.7384-0.0787-0.1272-0.13080.30050.0303-0.36750.16280.77230.04840.0562-0.02-0.01060.13850.010.073755.71636.86066.04
361.0341-0.16520.14210.05580.19321.6081-0.0481-0.00940.0984-0.06210.04680.021-0.04220.21290.00130.0727-0.01390.00020.1020.00590.063953.12428.542611.6145
378.56741.9117-9.43845.4052-6.293331.0383-0.050.0157-0.8797-0.3168-0.5526-0.19890.98610.36630.60260.02920.0382-0.0050.0595-0.00390.124553.6084-2.98160.8732
382.96233.0816-1.36826.9291-1.9256.04790.0875-0.056-0.0429-0.1042-0.16950.023-0.12270.27150.0820.033-0.02690.00350.1501-0.03540.061557.22368.0459-7.3615
392.31790.6546-0.26240.79141.21652.7760.0436-0.02980.035-0.11290.11250.1404-0.17060.1238-0.15610.065-0.00470.01760.06430.00160.05749.18927.2391-10.1971
405.83012.8666-4.83763.331-1.089810.6547-0.14750.0204-0.2001-0.12230.0421-0.08020.38710.30370.10540.1080.0207-0.00460.0757-0.00780.085536.7376-0.41231.9888
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
1X-RAY DIFFRACTION1AA6 - 1319 - 26
2X-RAY DIFFRACTION2AA14 - 2227 - 35
3X-RAY DIFFRACTION3AA23 - 2736 - 40
4X-RAY DIFFRACTION4AA28 - 3341 - 46
5X-RAY DIFFRACTION5AA34 - 4847 - 61
6X-RAY DIFFRACTION6AA49 - 5662 - 69
7X-RAY DIFFRACTION7AA57 - 6570 - 78
8X-RAY DIFFRACTION8AA66 - 7179 - 84
9X-RAY DIFFRACTION9AA72 - 7985 - 92
10X-RAY DIFFRACTION10AA80 - 8693 - 99
11X-RAY DIFFRACTION11AA87 - 92100 - 105
12X-RAY DIFFRACTION12AA93 - 96106 - 109
13X-RAY DIFFRACTION13AA97 - 109110 - 122
14X-RAY DIFFRACTION14AA110 - 116123 - 129
15X-RAY DIFFRACTION15AA117 - 128130 - 141
16X-RAY DIFFRACTION16AA129 - 146142 - 159
17X-RAY DIFFRACTION17AA147 - 153160 - 166
18X-RAY DIFFRACTION18AA154 - 160167 - 173
19X-RAY DIFFRACTION19AA161 - 168174 - 181
20X-RAY DIFFRACTION20AA169 - 177182 - 190
21X-RAY DIFFRACTION21BB6 - 1219 - 25
22X-RAY DIFFRACTION22BB13 - 1826 - 31
23X-RAY DIFFRACTION23BB19 - 2932 - 42
24X-RAY DIFFRACTION24BB30 - 4043 - 53
25X-RAY DIFFRACTION25BB41 - 5554 - 68
26X-RAY DIFFRACTION26BB56 - 6269 - 75
27X-RAY DIFFRACTION27BB63 - 6776 - 80
28X-RAY DIFFRACTION28BB68 - 7281 - 85
29X-RAY DIFFRACTION29BB73 - 7986 - 92
30X-RAY DIFFRACTION30BB80 - 8793 - 100
31X-RAY DIFFRACTION31BB88 - 96101 - 109
32X-RAY DIFFRACTION32BB97 - 112110 - 125
33X-RAY DIFFRACTION33BB113 - 117126 - 130
34X-RAY DIFFRACTION34BB118 - 123131 - 136
35X-RAY DIFFRACTION35BB124 - 128137 - 141
36X-RAY DIFFRACTION36BB129 - 146142 - 159
37X-RAY DIFFRACTION37BB147 - 151160 - 164
38X-RAY DIFFRACTION38BB152 - 163165 - 176
39X-RAY DIFFRACTION39BB164 - 170177 - 183
40X-RAY DIFFRACTION40BB171 - 177184 - 190

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Major update of PDB

  • wwPDB released updated PDB data conforming to the new PDBx/mmCIF dictionary.
  • This is a major update changing the version number from 4 to 5, and with Remediation, in which all the entries are updated.
  • In this update, many items about electron microscopy experimental information are reorganized (e.g. em_software).
  • Now, EM Navigator and Yorodumi are based on the updated data.

External links:wwPDB Remediation / Enriched Model Files Conforming to OneDep Data Standards Now Available in the PDB FTP Archive

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Yorodumi

Thousand views of thousand structures

  • 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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