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- PDB-2v21: Crystal structure of the T. thermophilus dodecin in complex with ... -

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Basic information

Entry
Database: PDB / ID: 2v21
TitleCrystal structure of the T. thermophilus dodecin in complex with prebound FMN
ComponentsHYPOTHETICAL PROTEIN TTHA1431
KeywordsFLAVOPROTEIN / HYPOTHETICAL PROTEIN / FLAVIN BINDING PROTEIN / DODECINS / COENZYME A / FLAVIN DIMER / PUTATIVE STORAGE PROTEIN
Function / homology
Function and homology information


Dodecin / Dodecin-like superfamily / Dodecin / Flavin-binding protein dodecin / Dodecin-like / Dodecin subunit-like / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
FLAVIN MONONUCLEOTIDE / Dodecin
Similarity search - Component
Biological speciesTHERMUS THERMOPHILUS (bacteria)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.4 Å
AuthorsMeissner, B. / Essen, L.-O.
CitationJournal: J.Biol.Chem. / Year: 2007
Title: The Dodecin from Thermus Thermophilus, a Bifunctional Cofactor Storage Protein.
Authors: Meissner, B. / Schleicher, E. / Weber, S. / Essen, L.-O.
History
DepositionMay 31, 2007Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 11, 2007Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.2Aug 3, 2011Group: Database references / Derived calculations / Other
Revision 1.3Feb 22, 2012Group: Other
Revision 1.4Jul 5, 2017Group: Data collection / Category: diffrn_source / Item: _diffrn_source.type
Revision 1.5Dec 13, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_ncs_dom_lim / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Remark 700 SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ... SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED.

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: HYPOTHETICAL PROTEIN TTHA1431
B: HYPOTHETICAL PROTEIN TTHA1431
C: HYPOTHETICAL PROTEIN TTHA1431
D: HYPOTHETICAL PROTEIN TTHA1431
E: HYPOTHETICAL PROTEIN TTHA1431
F: HYPOTHETICAL PROTEIN TTHA1431
hetero molecules


Theoretical massNumber of molelcules
Total (without water)47,97511
Polymers46,5606
Non-polymers1,4155
Water23413
1
A: HYPOTHETICAL PROTEIN TTHA1431
B: HYPOTHETICAL PROTEIN TTHA1431
C: HYPOTHETICAL PROTEIN TTHA1431
D: HYPOTHETICAL PROTEIN TTHA1431
E: HYPOTHETICAL PROTEIN TTHA1431
F: HYPOTHETICAL PROTEIN TTHA1431
hetero molecules

A: HYPOTHETICAL PROTEIN TTHA1431
B: HYPOTHETICAL PROTEIN TTHA1431
C: HYPOTHETICAL PROTEIN TTHA1431
D: HYPOTHETICAL PROTEIN TTHA1431
E: HYPOTHETICAL PROTEIN TTHA1431
F: HYPOTHETICAL PROTEIN TTHA1431
hetero molecules


Theoretical massNumber of molelcules
Total (without water)95,94922
Polymers93,11912
Non-polymers2,83010
Water18010
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation8_665-y+1,-x+1,-z+1/21
Buried area31690 Å2
ΔGint-98.4 kcal/mol
Surface area32350 Å2
MethodPISA
Unit cell
Length a, b, c (Å)65.765, 65.765, 202.408
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number92
Space group name H-MP41212
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
31C
41D
51E
61F
12A
22C
32F

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDRefine codeAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111GLYGLYGLUGLU1AA2 - 152 - 15
211GLYGLYGLUGLU1BB2 - 152 - 15
311GLYGLYGLUGLU1CC2 - 152 - 15
411GLYGLYGLUGLU1DD2 - 152 - 15
511GLYGLYGLUGLU1EE2 - 152 - 15
611GLYGLYGLUGLU1FF2 - 152 - 15
121GLUGLUGLUGLU2AA1616
221GLUGLUGLUGLU2BB1616
321GLUGLUGLUGLU2CC1616
421GLUGLUGLUGLU2DD1616
521GLUGLUGLUGLU2EE1616
621GLUGLUGLUGLU2FF1616
131GLYGLYALAALA1AA17 - 2917 - 29
231GLYGLYALAALA1BB17 - 2917 - 29
331GLYGLYALAALA1CC17 - 2917 - 29
431GLYGLYALAALA1DD17 - 2917 - 29
531GLYGLYALAALA1EE17 - 2917 - 29
631GLYGLYALAALA1FF17 - 2917 - 29
141ARGARGARGARG2AA3030
241ARGARGARGARG2BB3030
341ARGARGARGARG2CC3030
441ARGARGARGARG2DD3030
541ARGARGARGARG2EE3030
641ARGARGARGARG2FF3030
151LYSLYSLEULEU1AA31 - 3331 - 33
251LYSLYSLEULEU1BB31 - 3331 - 33
351LYSLYSLEULEU1CC31 - 3331 - 33
451LYSLYSLEULEU1DD31 - 3331 - 33
551LYSLYSLEULEU1EE31 - 3331 - 33
651LYSLYSLEULEU1FF31 - 3331 - 33
161ARGARGARGARG2AA3434
261ARGARGARGARG2BB3434
361ARGARGARGARG2CC3434
461ARGARGARGARG2DD3434
561ARGARGARGARG2EE3434
661ARGARGARGARG2FF3434
171HISHISGLYGLY1AA35 - 4935 - 49
271HISHISGLYGLY1BB35 - 4935 - 49
371HISHISGLYGLY1CC35 - 4935 - 49
471HISHISGLYGLY1DD35 - 4935 - 49
571HISHISGLYGLY1EE35 - 4935 - 49
671HISHISGLYGLY1FF35 - 4935 - 49
181GLUGLUGLUGLU2AA5050
281GLUGLUGLUGLU2BB5050
381GLUGLUGLUGLU2CC5050
481GLUGLUGLUGLU2DD5050
581GLUGLUGLUGLU2EE5050
681GLUGLUGLUGLU2FF5050
191ALAALAGLUGLU1AA51 - 6751 - 67
291ALAALAGLUGLU1BB51 - 6751 - 67
391ALAALAGLUGLU1CC51 - 6751 - 67
491ALAALAGLUGLU1DD51 - 6751 - 67
591ALAALAGLUGLU1EE51 - 6751 - 67
691ALAALAGLUGLU1FF51 - 6751 - 67
1101GLUGLUGLUGLU4AA6868
2101GLUGLUGLUGLU4BB6868
3101GLUGLUGLUGLU4CC6868
4101GLUGLUGLUGLU4DD6868
5101GLUGLUGLUGLU4EE6868
6101GLUGLUGLUGLU4FF6868
112FMNFMNFMNFMN4AG101
212FMNFMNFMNFMN4CI101
312FMNFMNFMNFMN4FJ101

NCS ensembles :
ID
1
2

NCS oper:
IDCodeMatrixVector
1given(-0.1232, 0.45534, -0.88175), (-0.93635, -0.34767, -0.04871), (-0.32874, 0.81963, 0.46919)107.05479, 66.72353, 40.41164
2given(-0.12318, -0.9316, -0.34197), (0.45853, -0.35903, 0.81292), (-0.8801, -0.05667, 0.4714)89.66434, -58.05132, 78.68407
3given(-0.67197, 0.33065, 0.66267), (0.33566, -0.66163, 0.67051), (0.66014, 0.673, 0.33361)62.05007, -41.54006, -9.6479
4given(-0.35535, -0.93227, -0.0678), (0.47251, -0.11657, -0.87358), (0.80651, -0.34247, 0.48193)89.47807, 24.34116, -18.33639
5given(-0.45634, 0.35215, -0.81715), (0.11487, 0.93398, 0.33834), (0.88236, 0.06053, -0.46667)123.8833, -23.20238, 22.08135

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Components

#1: Protein
HYPOTHETICAL PROTEIN TTHA1431 / DODECIN


Mass: 7759.931 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) THERMUS THERMOPHILUS (bacteria) / Strain: HB8 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3)GOLD / References: UniProt: Q5SIE3
#2: Chemical ChemComp-FMN / FLAVIN MONONUCLEOTIDE / RIBOFLAVIN MONOPHOSPHATE


Mass: 456.344 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C17H21N4O9P
#3: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 13 / Source method: isolated from a natural source / Formula: H2O
Sequence detailsRESIDUE T69 NOT DEFINED

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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: 2.37 Å3/Da / Density % sol: 48.2 % / Description: NONE
Crystal growDetails: 0.2 M MAGNESIUM ACETATE, 0.1 M SODIUM CACODYLATE, PH 6.5, 30% MPD

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Type: ENRAF-NONIUS FR591 / Wavelength: 1.54
DetectorType: MARRESEARCH / Detector: IMAGE PLATE / Date: Dec 23, 2002 / Details: OSMIC MIRRORS
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.54 Å / Relative weight: 1
ReflectionResolution: 2.4→19.9 Å / Num. obs: 18248 / % possible obs: 99.8 % / Observed criterion σ(I): 0 / Redundancy: 7.1 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 23.3
Reflection shellResolution: 2.4→2.46 Å / Rmerge(I) obs: 0.36 / Mean I/σ(I) obs: 3.9

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Processing

Software
NameVersionClassification
REFMAC5.2.0019refinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1MOG
Resolution: 2.4→19.87 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.919 / SU B: 18.586 / SU ML: 0.205 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.503 / ESU R Free: 0.281 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
RfactorNum. reflection% reflectionSelection details
Rfree0.262 1076 5.9 %RANDOM
Rwork0.225 ---
obs0.227 17102 99.9 %-
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: 62.42 Å2
Baniso -1Baniso -2Baniso -3
1--0.03 Å20 Å20 Å2
2---0.03 Å20 Å2
3---0.05 Å2
Refinement stepCycle: LAST / Resolution: 2.4→19.87 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3181 0 95 13 3289
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0080.0223316
X-RAY DIFFRACTIONr_bond_other_d0.0020.022294
X-RAY DIFFRACTIONr_angle_refined_deg0.9552.0114463
X-RAY DIFFRACTIONr_angle_other_deg0.75235566
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.3165396
X-RAY DIFFRACTIONr_dihedral_angle_2_deg28.42823.557149
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.19415622
X-RAY DIFFRACTIONr_dihedral_angle_4_deg13.8331530
X-RAY DIFFRACTIONr_chiral_restr0.0570.2494
X-RAY DIFFRACTIONr_gen_planes_refined0.0030.023599
X-RAY DIFFRACTIONr_gen_planes_other0.0010.02666
X-RAY DIFFRACTIONr_nbd_refined0.1760.2439
X-RAY DIFFRACTIONr_nbd_other0.1790.22299
X-RAY DIFFRACTIONr_nbtor_refined0.1760.21501
X-RAY DIFFRACTIONr_nbtor_other0.0790.21886
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.0950.262
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.1620.217
X-RAY DIFFRACTIONr_symmetry_vdw_other0.1970.245
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1590.216
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.3761.51967
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.74723123
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it1.07831487
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it1.8624.51340
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-IDDom-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
11A839tight positional0.020.05
12B839tight positional0.020.05
13C839tight positional0.020.05
14D839tight positional0.020.05
15E839tight positional0.020.05
16F839tight positional0.020.05
11A61medium positional0.860.5
12B61medium positional0.560.5
13C61medium positional1.030.5
14D61medium positional0.540.5
15E61medium positional0.440.5
16F61medium positional0.510.5
21A41medium positional0.120.5
22C41medium positional0.10.5
23F41medium positional0.120.5
11A839tight thermal0.050.5
12B839tight thermal0.040.5
13C839tight thermal0.050.5
14D839tight thermal0.040.5
15E839tight thermal0.040.5
16F839tight thermal0.040.5
11A61medium thermal0.182
12B61medium thermal0.152
13C61medium thermal0.342
14D61medium thermal0.182
15E61medium thermal0.172
16F61medium thermal0.122
21A41medium thermal0.242
22C41medium thermal0.172
23F41medium thermal0.262
LS refinement shellResolution: 2.4→2.46 Å / Total num. of bins used: 20 /
RfactorNum. reflection
Rfree0.278 75
Rwork0.277 1218
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)
13.84391.57870.123410.88012.03663.3680.1471-0.2021-0.08560.13470.04660.73320.0742-0.5858-0.1938-0.2814-0.05030.0801-0.13310.114-0.183738.1298.085459.3108
27.47650.00661.76932.937-0.74793.82370.1688-0.7099-0.26350.7785-0.0338-0.10240.20650.304-0.1350.102-0.0331-0.0751-0.0997-0.0093-0.296857.18874.487572.5143
32.65180.1161.57236.3941-3.3938.54640.1269-0.2020.52710.6265-0.03740.0027-0.84230.1432-0.0896-0.1296-0.04610.147-0.2864-0.0863-0.152853.73325.376762.281
44.5908-1.49922.72774.2819-3.20110.47810.18420.6204-0.2829-0.5125-0.251-0.69740.53530.89650.0668-0.22270.01560.06520.0422-0.1033-0.04678.17995.818340.1992
56.3156-3.063-4.87215.78662.99198.0110.4252-0.320.67090.12120.0731-0.7445-0.78170.7467-0.4983-0.2289-0.2066-0.0463-0.1142-0.0806-0.028173.212423.182155.1147
63.48740.7437-0.06439.9857-1.10863.71990.0633-0.5927-0.26040.8050.0198-0.72740.38830.6828-0.0831-0.160.0528-0.1860.11760.0334-0.105575.58871.276163.3039
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A2 - 68
2X-RAY DIFFRACTION2B2 - 68
3X-RAY DIFFRACTION3C2 - 68
4X-RAY DIFFRACTION4D2 - 68
5X-RAY DIFFRACTION5E2 - 68
6X-RAY DIFFRACTION6F2 - 68

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