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- PDB-3eoe: Crystal Structure of Pyruvate Kinase from toxoplasma gondii, 55.m00007 -

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Basic information

Entry
Database: PDB / ID: 3eoe
TitleCrystal Structure of Pyruvate Kinase from toxoplasma gondii, 55.m00007
ComponentsPyruvate kinase
KeywordsTRANSFERASE / malaria kinase pyruvate structural genomics / Glycolysis / Magnesium / Metal-binding / Structural Genomics Consortium / SGC
Function / homology
Function and homology information


pyruvate kinase / pyruvate kinase activity / potassium ion binding / kinase activity / magnesium ion binding / ATP binding
Similarity search - Function
PK beta-barrel domain-like / M1 Pyruvate Kinase; Domain 3 / Pyruvate kinase, C-terminal domain / Pyruvate Kinase; Chain: A, domain 1 / Pyruvate kinase, active site / Pyruvate kinase active site signature. / Pyruvate kinase / Pyruvate kinase, barrel / Pyruvate kinase, insert domain superfamily / Pyruvate kinase, barrel domain ...PK beta-barrel domain-like / M1 Pyruvate Kinase; Domain 3 / Pyruvate kinase, C-terminal domain / Pyruvate Kinase; Chain: A, domain 1 / Pyruvate kinase, active site / Pyruvate kinase active site signature. / Pyruvate kinase / Pyruvate kinase, barrel / Pyruvate kinase, insert domain superfamily / Pyruvate kinase, barrel domain / Pyruvate kinase, C-terminal / Pyruvate kinase, C-terminal domain superfamily / Pyruvate kinase, alpha/beta domain / Pyruvate kinase-like, insert domain superfamily / Phosphoenolpyruvate-binding domains / Pyruvate kinase-like domain superfamily / Pyruvate/Phosphoenolpyruvate kinase-like domain superfamily / TIM Barrel / Alpha-Beta Barrel / Beta Barrel / 3-Layer(aba) Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Biological speciesToxoplasma gondii (eukaryote)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.31 Å
AuthorsWernimont, A.K. / Lew, J. / Kozieradzki, I. / Wasney, G. / Hassani, A. / Vedadi, M. / Cossar, D. / Schapiro, M. / Bochkarev, A. / Arrowsmith, C.H. ...Wernimont, A.K. / Lew, J. / Kozieradzki, I. / Wasney, G. / Hassani, A. / Vedadi, M. / Cossar, D. / Schapiro, M. / Bochkarev, A. / Arrowsmith, C.H. / Bountra, C. / Weigelt, J. / Edwards, A.M. / Hui, R. / Pizarro, J. / Structural Genomics Consortium (SGC)
CitationJournal: Plos One / Year: 2010
Title: The crystal structure of Toxoplasma gondii pyruvate kinase 1.
Authors: Bakszt, R. / Wernimont, A. / Allali-Hassani, A. / Mok, M.W. / Hills, T. / Hui, R. / Pizarro, J.C.
History
DepositionSep 26, 2008Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 14, 2008Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.2Oct 25, 2017Group: Advisory / Refinement description / Category: pdbx_unobs_or_zero_occ_atoms / software
Revision 1.3Feb 21, 2024Group: Advisory / Data collection ...Advisory / Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_unobs_or_zero_occ_atoms / 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: Pyruvate kinase
B: Pyruvate kinase
C: Pyruvate kinase
D: Pyruvate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)223,9947
Polymers223,7184
Non-polymers2763
Water11,512639
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9700 Å2
ΔGint-71 kcal/mol
Surface area69620 Å2
MethodPISA
Unit cell
Length a, b, c (Å)98.039, 130.684, 113.848
Angle α, β, γ (deg.)90.000, 117.400, 90.000
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
Pyruvate kinase


Mass: 55929.391 Da / Num. of mol.: 4 / Fragment: sequence database residues 39-531
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Toxoplasma gondii (eukaryote) / Gene: pk / Production host: Escherichia coli (E. coli) / References: UniProt: Q969A2, pyruvate kinase
#2: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H8O3
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 639 / 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: 2.89 Å3/Da / Density % sol: 57.5 %

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: NSLS / Beamline: X25 / Wavelength: 1.1 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Sep 25, 2007
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.1 Å / Relative weight: 1
ReflectionResolution: 2.31→50 Å / Num. all: 110952 / Num. obs: 103408 / % possible obs: 93.2 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.6 % / Biso Wilson estimate: 49.7 Å2 / Rmerge(I) obs: 0.069 / Rsym value: 0.053 / Χ2: 1.368
Reflection shellResolution: 2.31→2.4 Å / Redundancy: 2.3 % / Rmerge(I) obs: 0.588 / Mean I/σ(I) obs: 1.2 / Num. unique all: 5921 / Rsym value: 0.484 / Χ2: 0.917 / % possible all: 53.8

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACT3.006data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.31→42.68 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.922 / WRfactor Rfree: 0.259 / WRfactor Rwork: 0.214 / Occupancy max: 1 / Occupancy min: 0 / FOM work R set: 0.818 / SU B: 14.108 / SU ML: 0.177 / SU R Cruickshank DPI: 0.319 / SU Rfree: 0.248 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.297 / ESU R Free: 0.235 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.253 5074 5 %RANDOM
Rwork0.206 ---
obs0.208 100883 90.94 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso max: 81.95 Å2 / Biso mean: 36.264 Å2 / Biso min: 24.26 Å2
Baniso -1Baniso -2Baniso -3
1-1.16 Å20 Å2-0.47 Å2
2--0.72 Å20 Å2
3----2.31 Å2
Refinement stepCycle: LAST / Resolution: 2.31→42.68 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13350 0 18 639 14007
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0080.02213580
X-RAY DIFFRACTIONr_angle_refined_deg1.1181.96918452
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.05951798
X-RAY DIFFRACTIONr_dihedral_angle_2_deg37.76624.676494
X-RAY DIFFRACTIONr_dihedral_angle_3_deg16.361152272
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.331578
X-RAY DIFFRACTIONr_chiral_restr0.0670.22268
X-RAY DIFFRACTIONr_gen_planes_refined0.0030.029916
X-RAY DIFFRACTIONr_nbd_refined0.1870.26485
X-RAY DIFFRACTIONr_nbtor_refined0.2920.29354
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1320.2779
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.1650.264
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.140.210
X-RAY DIFFRACTIONr_mcbond_it0.2891.59278
X-RAY DIFFRACTIONr_mcangle_it0.497214539
X-RAY DIFFRACTIONr_scbond_it0.9134723
X-RAY DIFFRACTIONr_scangle_it1.494.53911
LS refinement shellResolution: 2.31→2.374 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.33 182 -
Rwork0.295 3094 -
all-3276 -
obs-4480 40.06 %
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)
13.0151-0.0219-0.2062.4195-0.96261.7260.0506-0.1071-0.6006-0.1128-0.063-0.1331.0051-0.10790.01240.4121-0.1650.05050.0450.00710.11992.8583-11.5902-5.921
21.14910.02590.5611.1569-0.39724.05990.04330.08960.0324-0.127-0.0166-0.03530.2042-0.18-0.0267-0.045-0.050.0043-0.0123-0.0084-0.0084-1.46998.5813-18.9476
34.4881-0.3905-0.3752.09190.19254.0023-0.15750.0325-0.3659-0.171-0.0726-0.22830.76290.22980.23010.2373-0.04670.0548-0.04030.03990.087114.1902-5.2617-6.0163
43.50450.4265-5.25060.3584-0.15138.64270.0392-1.03921.53390.19930.6616-0.3086-0.37060.7818-0.70090.3923-0.035-0.04440.5701-0.01830.34025.52817.947214.6293
54.18420.45332.06143.09510.3866.38250.0653-0.5897-0.21310.23620.0215-0.03880.52-0.2864-0.08680.1818-0.12770.01940.2290.0686-0.0343-2.193-3.283214.3983
616.675-7.34060.39829.7213-16.321740.1809-0.002-1.7254-4.9626-0.81630.44370.54211.6211.0733-0.44170.6064-0.1092-0.0510.60430.0450.6-0.9025-16.056421.2911
733.1173-15.45235.999913.8491-4.17479.89960.74160.0801-0.90610.0697-0.47330.20071.48030.33-0.26830.472-0.0917-0.02760.4060.0365-0.019-1.1446-6.835326.0846
825.94762.13357.37032.55972.20043.1596-0.3847-0.72251.4921-0.36420.06910.5527-0.2552-0.450.31560.2674-0.00490.07140.2440.03060.331313.887826.7244-8.6606
93.8902-1.2078-1.01581.28880.30412.45430.23660.00130.6615-0.1584-0.0274-0.1298-0.44530.2331-0.20920.017-0.04190.0575-0.0317-0.01130.037539.037623.4757-14.7278
101.21490.3742-0.4453.34710.60910.9263-0.0938-0.0522-0.2479-0.27120.027-0.05870.26780.0430.06680.07240.04150.00040.00780.05260.045743.5405-6.0311-11.0037
111.7415-0.0270.39461.7116-0.09471.79250.0527-0.23250.00310.04080.02410.0630.11370.0383-0.0768-0.0540.0020.0341-0.0110.0071-0.049331.650210.8753-3.6642
122.9612-0.55356.30870.7970.078732.55950.1268-1.34180.1310.8334-0.21220.55360.4618-1.03910.08540.4259-0.1460.15010.4465-0.06970.308120.200619.753911.3431
133.4371-0.4058-1.5973.7631.62673.41820.1846-0.3410.28950.2889-0.07250.0591-0.102-0.0249-0.11220.0245-0.04620.0620.0553-0.09150.095532.515729.59048.8441
146.85091.25050.52977.1061-0.51516.52350.02310.22450.8656-0.0266-0.20490.2064-0.85030.15260.18170.3354-0.09980.16030.1743-0.16720.344930.145541.66729.2049
156.52553.30860.72529.7603-2.31160.96870.17910.49721.0723-0.91120.43922.0884-0.7096-0.3243-0.61820.48610.0772-0.04790.53460.18490.3277-11.36627.524946.4155
161.0395-0.68570.22652.3727-1.05294.72320.11510.1726-0.1069-0.06610.05090.53550.4535-0.7703-0.16590.0384-0.0613-0.01060.09330.0237-0.0122-11.877511.775465.2091
172.5331.23710.91321.30730.6391.49620.1004-0.3550.21570.0438-0.12680.05420.10060.06390.02640.02160.0549-0.01310.0892-0.0013-0.026215.699715.322777.8037
182.138-0.4129-0.07741.40210.13722.30820.02450.1432-0.0143-0.04210.0511-0.09740.28530.0795-0.07560.02480.03880.00190.00460.0269-0.09556.388614.731258.312
194.6125-2.07-6.03345.01264.571310.2827-0.0760.5189-0.1616-0.80650.0979-0.0976-0.1910.1085-0.02190.1350.0192-0.03340.27740.05220.0787-2.485622.330546.4531
202.0837-0.1752-0.93923.69150.31418.83920.05830.332-0.0413-0.3570.00240.10030.3355-0.4196-0.06070.1579-0.0586-0.06470.21770.0041-0.0294-5.29926.361140.7938
219.0054-0.94530.03692.2334-1.432513.9983-0.2139-0.3659-0.0053-0.04020.18421.11660.1922-1.97470.02970.3384-0.1618-0.11460.6936-0.05040.3368-15.47275.111334.0742
222.24170.8525-0.48052.2729-1.91391.64090.0046-0.1897-0.19350.4593-0.1582-0.86710.0970.33970.15350.156-0.0217-0.10640.19790.0120.149825.207740.568255.1016
236.6526-1.26981.75094.4004-0.60473.0763-0.0032-0.853-0.27710.57960.0785-0.4849-0.64520.2143-0.07530.361-0.0827-0.09760.13220.01470.101521.028556.301254.8727
246.6591-2.12211.21057.74461.2852.4146-0.0585-0.55650.18480.59560.10530.0234-0.6116-0.3345-0.04690.34040.0374-0.00420.06710.05250.001311.072563.224149.797
251.7122-0.4480.48953.5098-1.39852.19490.0001-0.1998-0.04920.14440.16630.0734-0.1922-0.214-0.16640.07210.00230.00450.06040.0218-0.02910.283744.63848.8082
260.9469-0.29025.35980.258-2.146531.83970.50890.5891-0.3004-0.7351-0.31350.40171.84360.0345-0.19540.6283-0.042-0.04060.5231-0.05050.404816.363629.110535.3412
272.2779-2.0285-1.62115.89582.94985.02660.06130.18130.0695-0.40970.0086-0.5360.0450.0148-0.06990.1305-0.0410.09670.0711-0.00470.122525.792341.020833.1877
2873.950511.6747-29.8788.12670.566716.51440.36780.76010.85180.23030.437-1.575-2.9106-0.8066-0.80470.6483-0.00150.00120.65-0.00180.651241.228742.603632.6187
299.8154-3.26757.09467.9819-3.825916.1012-0.2585-0.43460.00530.47590.1951-0.8263-0.38841.2130.06340.2764-0.06020.15490.4079-0.15370.327436.270535.276129.5453
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A21 - 108
2X-RAY DIFFRACTION2A109 - 314
3X-RAY DIFFRACTION3A315 - 369
4X-RAY DIFFRACTION4A370 - 394
5X-RAY DIFFRACTION5A395 - 461
6X-RAY DIFFRACTION6A467 - 482
7X-RAY DIFFRACTION7A484 - 511
8X-RAY DIFFRACTION8B21 - 36
9X-RAY DIFFRACTION9B37 - 97
10X-RAY DIFFRACTION10B98 - 237
11X-RAY DIFFRACTION11B238 - 369
12X-RAY DIFFRACTION12B370 - 388
13X-RAY DIFFRACTION13B390 - 462
14X-RAY DIFFRACTION14B464 - 511
15X-RAY DIFFRACTION15C23 - 38
16X-RAY DIFFRACTION16C39 - 100
17X-RAY DIFFRACTION17C101 - 232
18X-RAY DIFFRACTION18C233 - 354
19X-RAY DIFFRACTION19C355 - 387
20X-RAY DIFFRACTION20C391 - 460
21X-RAY DIFFRACTION21C463 - 511
22X-RAY DIFFRACTION22D19 - 68
23X-RAY DIFFRACTION23D69 - 160
24X-RAY DIFFRACTION24D193 - 223
25X-RAY DIFFRACTION25D224 - 369
26X-RAY DIFFRACTION26D370 - 390
27X-RAY DIFFRACTION27D391 - 460
28X-RAY DIFFRACTION28D466 - 476
29X-RAY DIFFRACTION29D480 - 511

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