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- PDB-6mgy: Crystal Structure of the New Deli Metallo Beta Lactamase Variant ... -

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Basic information

Entry
Database: PDB / ID: 6mgy
TitleCrystal Structure of the New Deli Metallo Beta Lactamase Variant 5 from Klebsiella pneumoniae
ComponentsMetallo-beta-lactamase NDM-5
KeywordsHYDROLASE / metallo beta lactamase / Carbapenemases / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID
Function / homology
Function and homology information


antibiotic catabolic process / beta-lactamase activity / beta-lactamase / periplasmic space / response to antibiotic / zinc ion binding
Similarity search - Function
Metallo-beta-lactamase superfamily / Metallo-beta-lactamase superfamily / Metallo-beta-lactamase / Ribonuclease Z/Hydroxyacylglutathione hydrolase-like / Metallo-beta-lactamase; Chain A / Ribonuclease Z/Hydroxyacylglutathione hydrolase-like / 4-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
: / Metallo-beta-lactamase type 2 / Metallo-beta-lactamase NDM-5
Similarity search - Component
Biological speciesKlebsiella pneumoniae (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.6 Å
AuthorsKim, Y. / Tesar, C. / Jedrzejczak, R. / Babnigg, G. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) United States
CitationJournal: To Be Published
Title: Crystal Structure of the New Deli Metallo Beta Lactamase Variant 5 from Klebsiella pneumoniae
Authors: Kim, Y. / Tesar, C. / Jedrzejczak, R. / Babnigg, G. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)
History
DepositionSep 16, 2018Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 3, 2018Provider: repository / Type: Initial release
Revision 1.1Dec 18, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2Mar 13, 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
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_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_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_conn.ptnr2_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Metallo-beta-lactamase NDM-5
B: Metallo-beta-lactamase NDM-5
C: Metallo-beta-lactamase NDM-5
D: Metallo-beta-lactamase NDM-5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)103,54915
Polymers102,8564
Non-polymers69411
Water11,530640
1
A: Metallo-beta-lactamase NDM-5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,8844
Polymers25,7141
Non-polymers1703
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Metallo-beta-lactamase NDM-5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,9765
Polymers25,7141
Non-polymers2624
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Metallo-beta-lactamase NDM-5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,8453
Polymers25,7141
Non-polymers1312
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Metallo-beta-lactamase NDM-5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,8453
Polymers25,7141
Non-polymers1312
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
A: Metallo-beta-lactamase NDM-5
D: Metallo-beta-lactamase NDM-5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,7297
Polymers51,4282
Non-polymers3015
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2390 Å2
ΔGint-165 kcal/mol
Surface area17910 Å2
MethodPISA
6
B: Metallo-beta-lactamase NDM-5
C: Metallo-beta-lactamase NDM-5
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,8218
Polymers51,4282
Non-polymers3936
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2650 Å2
ΔGint-168 kcal/mol
Surface area17660 Å2
MethodPISA
Unit cell
Length a, b, c (Å)46.869, 69.619, 68.789
Angle α, β, γ (deg.)92.26, 103.36, 88.52
Int Tables number1
Space group name H-MP1

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Components

#1: Protein
Metallo-beta-lactamase NDM-5 / NDM-5 / New Delhi Metallo carbapenemase protein


Mass: 25713.904 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Klebsiella pneumoniae (bacteria) / Gene: blaNDM-5 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): gold / References: UniProt: U5TTL2, UniProt: C7C422*PLUS
#2: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Zn
#3: Chemical ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: K
#4: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 640 / 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: 2.12 Å3/Da / Density % sol: 42.01 %
Crystal growTemperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8 / Details: 0.1 M potassium thiocyante, 30 %(w/v) PEGMME 2000

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97915 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Dec 5, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97915 Å / Relative weight: 1
ReflectionResolution: 1.6→50 Å / Num. obs: 102867 / % possible obs: 92.8 % / Redundancy: 2.1 % / Biso Wilson estimate: 18.36 Å2 / Rmerge(I) obs: 0.056 / Net I/σ(I): 9.9
Reflection shellResolution: 1.6→1.63 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.334 / Mean I/σ(I) obs: 2.2 / Num. unique obs: 3263 / CC1/2: 0.811 / % possible all: 58.5

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Processing

Software
NameVersionClassification
PHENIX(1.13_2998: ???)refinement
HKL-3000data reduction
HKL-3000data scaling
HKL-3000phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.6→30.555 Å / SU ML: 0.15 / Cross valid method: FREE R-VALUE / Phase error: 18.66
RfactorNum. reflection% reflectionSelection details
Rfree0.1887 4911 4.77 %random
Rwork0.1535 ---
obs0.1551 102855 92.56 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 25.2 Å2
Refinement stepCycle: LAST / Resolution: 1.6→30.555 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6865 0 16 640 7521
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0097217
X-RAY DIFFRACTIONf_angle_d0.9699852
X-RAY DIFFRACTIONf_dihedral_angle_d16.1492536
X-RAY DIFFRACTIONf_chiral_restr0.0641093
X-RAY DIFFRACTIONf_plane_restr0.0071318
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.6019-1.62010.2573930.22621833X-RAY DIFFRACTION52
1.6201-1.63920.2481260.21612186X-RAY DIFFRACTION63
1.6392-1.65910.27091510.20682401X-RAY DIFFRACTION69
1.6591-1.68010.2321350.19742759X-RAY DIFFRACTION78
1.6801-1.70220.22741450.19793248X-RAY DIFFRACTION92
1.7022-1.72560.22481710.18873375X-RAY DIFFRACTION95
1.7256-1.75020.2391480.17953339X-RAY DIFFRACTION95
1.7502-1.77630.2261780.16943374X-RAY DIFFRACTION96
1.7763-1.80410.20251880.16173439X-RAY DIFFRACTION96
1.8041-1.83370.18681560.15963353X-RAY DIFFRACTION96
1.8337-1.86530.20281660.1543412X-RAY DIFFRACTION96
1.8653-1.89920.19191890.15193357X-RAY DIFFRACTION96
1.8992-1.93570.19441830.15983421X-RAY DIFFRACTION97
1.9357-1.97520.19321940.15723384X-RAY DIFFRACTION97
1.9752-2.01820.19881840.1523391X-RAY DIFFRACTION97
2.0182-2.06510.18551810.14743384X-RAY DIFFRACTION97
2.0651-2.11670.19111790.14783435X-RAY DIFFRACTION97
2.1167-2.17390.17211520.14543482X-RAY DIFFRACTION97
2.1739-2.23790.19681630.14843441X-RAY DIFFRACTION97
2.2379-2.31010.18471580.15183410X-RAY DIFFRACTION97
2.3101-2.39260.17711660.15563448X-RAY DIFFRACTION97
2.3926-2.48840.19591600.15263463X-RAY DIFFRACTION98
2.4884-2.60160.18071670.15773453X-RAY DIFFRACTION98
2.6016-2.73870.19641720.1593475X-RAY DIFFRACTION98
2.7387-2.91010.20031640.15953459X-RAY DIFFRACTION98
2.9101-3.13460.1931760.15913479X-RAY DIFFRACTION98
3.1346-3.44970.18221720.15193480X-RAY DIFFRACTION99
3.4497-3.9480.15741820.14143470X-RAY DIFFRACTION99
3.948-4.97050.16951720.1253451X-RAY DIFFRACTION98
4.9705-30.56010.19421400.15913342X-RAY DIFFRACTION94
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)
12.9342-1.7780.33595.9776-0.48692.99540.0792-0.12350.36740.3627-0.1925-0.5425-0.18380.18420.0930.2186-0.0472-0.01610.1697-0.00960.16195.89323.895614.4871
26.7939-0.3581-1.73454.4444-0.25663.84480.03770.084-0.3562-0.2179-0.017-0.65770.19960.8458-0.10510.15680.02650.01980.2792-0.02810.200211.9991-0.47115.21
33.97770.0640.22242.42840.36144.11110.1116-0.2273-0.05260.2031-0.0975-0.03160.1447-0.0077-0.0210.1362-0.01970.01660.11160.00190.11080.2121-3.976610.2092
44.82591.2832-2.57763.7695-2.67418.33530.04320.0944-0.2357-0.10820.0608-0.23970.62720.0832-0.08440.220.0091-0.03840.1255-0.03190.16271.4859-10.02351.2796
51.5276-0.42550.63872.56960.02812.34370.0006-0.0248-0.0025-0.0174-0.0210.11710.1094-0.06490.02510.1279-0.01910.01230.1133-0.00380.121-6.917-4.6922-6.5416
66.19742.2641-2.15843.7304-0.37885.83960.0223-0.16630.13320.147-0.09640.1451-0.2967-0.03680.09210.18680.0167-0.01850.102-0.00550.1584-2.7697.8589-0.0729
71.91850.60220.25442.56610.82112.8424-0.08480.1531-0.035-0.1750.0921-0.1046-0.13070.2111-0.040.1845-0.0339-0.0070.12560.02370.18934.07310.7743-9.529
89.0957-4.57440.26933.79940.2722.4218-0.22-0.86590.62570.48310.2185-0.372-0.22290.21590.0560.2594-0.0034-0.01550.2942-0.04590.162123.560337.169211.2564
94.94150.3531-0.23883.8033-0.06323.0019-0.0615-0.01260.19920.07320.0879-0.3884-0.19110.4473-0.08050.1366-0.0356-0.0130.2085-0.00590.151725.768437.14222.8842
104.76960.9952-0.42732.1218-0.61523.43110.1354-0.2852-0.15570.2107-0.0622-0.080.13920.1816-0.07350.1797-0.0207-0.01870.14810.01680.147321.350427.36746.142
112.83721.1246-0.67685.2053-2.95075.1666-0.00390.0154-0.1342-0.03170.0979-0.2640.22010.3361-0.08640.17090.0257-0.02860.1992-0.0210.164926.474926.9145-4.8855
123.69-2.11770.85072.224-0.34022.44580.10930.1919-0.1-0.007-0.0748-0.04390.12920.1415-0.05210.1276-0.022-0.00070.10050.00650.116618.334926.3823-13.0454
130.88110.9460.28152.8724-0.92361.979-0.02890.1401-0.06760.05850.0468-0.01930.0529-0.1447-0.02650.12510.00160.01640.099-0.00730.133413.170332.036-10.0985
144.03942.2709-1.53126.3004-1.27424.67170.0671-0.15040.10830.3593-0.0687-0.0327-0.24530.1115-0.0050.17670.0095-0.00920.1279-0.01110.126615.984843.027-3.491
153.89540.7468-0.54882.2894-0.08982.7587-0.04850.28030.2457-0.04820.1581-0.2945-0.15440.2333-0.0820.1675-0.0182-0.00780.1162-0.01170.179319.45945.0109-16.2056
161.2506-0.67952.09864.86941.06974.56-0.0558-0.23310.29140.068-0.1037-0.2444-0.34850.05530.12830.2286-0.01430.03430.1620.02560.168815.355745.0282-1.5647
178.11481.6556-4.53875.278-2.53449.09470.07140.31920.3894-0.32750.0428-0.077-0.38790.1212-0.15810.2386-0.0319-0.00550.14320.00660.194717.711852.0243-13.6021
183.0889-1.0442-1.22292.92810.27282.7752-0.16570.18270.6957-0.270.3111-0.7198-0.39010.4378-0.02750.4164-0.02940.02390.4307-0.01020.397515.484535.9243-55.9434
193.58320.65190.31354.36440.15483.5062-0.04360.27020.1784-0.0574-0.0548-0.3955-0.19970.22640.02320.1042-0.01850.00860.138-0.00210.131514.571431.3363-47.3675
203.10670.03481.24024.0438-0.09923.97250.00060.0933-0.0386-0.1636-0.00670.0666-0.0262-0.19980.00930.0699-0.00980.01070.1165-0.01410.094.865228.1341-44.361
211.9887-0.17480.68140.89780.14272.5326-0.0163-0.0716-0.01940.0156-0.02850.031-0.0184-0.1330.04280.1142-0.00330.01240.1311-0.02020.14210.608629.6847-29.4077
226.8373.83481.14376.59981.16024.5858-0.01320.1875-0.1558-0.3230.00340.05340.14940.14190.02120.15830.05170.00710.1633-0.01370.143921.181124.5312-38.472
232.58120.30290.6391.45360.22733.6481-0.03410.15520.0402-0.03970.0277-0.111-0.13130.3495-0.00580.13190.01440.02410.2178-0.00370.205129.157630.5357-34.7478
244.1091-1.02440.30442.5084-3.5586.63380.2420.6544-0.0585-0.5543-0.2571-0.39070.39310.4196-0.10770.32240.0185-0.03360.2742-0.02660.147-12.6019-12.5584-46.375
255.9590.8791-0.20166.2767-0.20694.94960.08160.15220.5133-0.3715-0.0416-0.3212-0.13390.7189-0.12340.2271-0.0417-0.01890.24210.03140.1795-8.1831-6.5162-40.9229
262.74110.27651.48672.7057-0.17094.7297-0.03530.00980.064-0.23970.0430.0524-0.0903-0.11660.0270.1736-0.0218-0.02330.14730.03260.1463-17.3918-4.4834-36.1892
271.5405-1.05171.19284.0986-0.27662.6804-0.10260.0510.13780.0369-0.0269-0.0891-0.18240.03470.0940.1166-0.0311-0.00760.12080.01280.119-12.5371-3.4774-20.9107
281.8311-0.61260.42241.11870.44772.01130.04420.1990.0118-0.08270.0227-0.04270.04870.3059-0.05340.19560.0005-0.01040.16850.00510.1617-3.0662-13.4122-27.34
297.74913.6621.33287.41362.04755.64840.23890.2054-0.14530.25970.2154-0.7165-0.15740.9636-0.48030.25320.04620.01240.3769-0.06260.23989.4108-15.4978-27.2091
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 41 through 57 )
2X-RAY DIFFRACTION2chain 'A' and (resid 58 through 70 )
3X-RAY DIFFRACTION3chain 'A' and (resid 71 through 118 )
4X-RAY DIFFRACTION4chain 'A' and (resid 119 through 137 )
5X-RAY DIFFRACTION5chain 'A' and (resid 138 through 194 )
6X-RAY DIFFRACTION6chain 'A' and (resid 195 through 212 )
7X-RAY DIFFRACTION7chain 'A' and (resid 213 through 270 )
8X-RAY DIFFRACTION8chain 'B' and (resid 42 through 57 )
9X-RAY DIFFRACTION9chain 'B' and (resid 58 through 81 )
10X-RAY DIFFRACTION10chain 'B' and (resid 82 through 118 )
11X-RAY DIFFRACTION11chain 'B' and (resid 119 through 137 )
12X-RAY DIFFRACTION12chain 'B' and (resid 138 through 170 )
13X-RAY DIFFRACTION13chain 'B' and (resid 171 through 194 )
14X-RAY DIFFRACTION14chain 'B' and (resid 195 through 215 )
15X-RAY DIFFRACTION15chain 'B' and (resid 216 through 239 )
16X-RAY DIFFRACTION16chain 'B' and (resid 240 through 255 )
17X-RAY DIFFRACTION17chain 'B' and (resid 256 through 270 )
18X-RAY DIFFRACTION18chain 'C' and (resid 33 through 48 )
19X-RAY DIFFRACTION19chain 'C' and (resid 49 through 82 )
20X-RAY DIFFRACTION20chain 'C' and (resid 83 through 118 )
21X-RAY DIFFRACTION21chain 'C' and (resid 119 through 194 )
22X-RAY DIFFRACTION22chain 'C' and (resid 195 through 212 )
23X-RAY DIFFRACTION23chain 'C' and (resid 213 through 270 )
24X-RAY DIFFRACTION24chain 'D' and (resid 42 through 57 )
25X-RAY DIFFRACTION25chain 'D' and (resid 58 through 82 )
26X-RAY DIFFRACTION26chain 'D' and (resid 83 through 137 )
27X-RAY DIFFRACTION27chain 'D' and (resid 138 through 170 )
28X-RAY DIFFRACTION28chain 'D' and (resid 171 through 255 )
29X-RAY DIFFRACTION29chain 'D' and (resid 256 through 270 )

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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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