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- PDB-2gzq: Phosphatidylethanolamine-binding protein from Plasmodium vivax -

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Basic information

Entry
Database: PDB / ID: 2gzq
TitlePhosphatidylethanolamine-binding protein from Plasmodium vivax
ComponentsPhosphatidylethanolamine-binding protein
KeywordsLIPID BINDING PROTEIN / STRUCTURAL GENOMICS / PSI / Protein Structure Initiative / Structural Genomics of Pathogenic Protozoa Consortium / SGPP
Function / homology
Function and homology information


Phosphatidylethanolamine-binding, conserved site / Phosphatidylethanolamine-binding protein family signature. / Phosphatidylethanolamine-binding Protein / PEBP-like / Phosphatidylethanolamine-binding protein / Phosphatidylethanolamine-binding protein / Phosphatidylethanolamine-binding protein, eukaryotic / PEBP-like superfamily / Alpha-Beta Complex / Alpha Beta
Similarity search - Domain/homology
Phosphatidylethanolamine-binding protein, putative / :
Similarity search - Component
Biological speciesPlasmodium vivax (malaria parasite P. vivax)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / MAD / Resolution: 1.3 Å
AuthorsArakaki, T.L. / Merritt, E.A. / Structural Genomics of Pathogenic Protozoa Consortium (SGPP)
CitationJournal: Acta Crystallogr.,Sect.F / Year: 2007
Title: The structure of Plasmodium vivax phosphatidylethanolamine-binding protein suggests a functional motif containing a left-handed helix
Authors: Arakaki, T. / Neely, H. / Boni, E. / Mueller, N. / Buckner, F.S. / Van Voorhis, W.C. / Lauricella, A. / DeTitta, G. / Luft, J. / Hol, W.G. / Merritt, E.A.
History
DepositionMay 11, 2006Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 23, 2006Provider: repository / Type: Initial release
Revision 1.1May 1, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.3Oct 18, 2017Group: Refinement description / Category: software
Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version
Revision 1.4Apr 3, 2024Group: 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_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag
Remark 999SEQUENCE THE SEQUENCE OF THIS PROTEIN IS NOT AVAILABLE AT UNP OR GB SEQUENCE DATABASE AT THE TIME ...SEQUENCE THE SEQUENCE OF THIS PROTEIN IS NOT AVAILABLE AT UNP OR GB SEQUENCE DATABASE AT THE TIME OF PROCESSING. HOWEVER, THE SEQUENCE IS PRESENT IN THE GENE SEQUENCE IN PLASMODB (HPF.PFL0955C). THE LAST THREE RESIDUES ARE IEA IN PLASMODB BUT ARE RRK IN THE STRUCTURE. THESE ARE CLONING ARTIFACTS.

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Phosphatidylethanolamine-binding protein


Theoretical massNumber of molelcules
Total (without water)23,2991
Polymers23,2991
Non-polymers00
Water5,080282
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)39.309, 54.110, 94.377
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein Phosphatidylethanolamine-binding protein


Mass: 23298.711 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Plasmodium vivax (malaria parasite P. vivax)
Gene: hPf.PFL0955c / Plasmid: PET3A / Production host: Escherichia coli (E. coli) / References: UniProt: Q4Y719, UniProt: A5K000*PLUS
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 282 / 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: 2.15 Å3/Da / Density % sol: 42.86 %
Crystal growTemperature: 273 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 1.0 ul protein 11 mg/ml 0.4 ul crystallization buffer, 8% PEG8000, 40% PEG 400, 0.04M Hepes, 3.5mM DTT, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K

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Data collection

Diffraction
IDMean temperature (K)Crystal-ID
11001
21
31
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 8.2.2 / Wavelength: 0.9794 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 29, 2005
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9794 Å / Relative weight: 1
Reflection

Χ2: 1.03 / D res high: 1.49 Å

Redundancy (%)IDAv σ(I) over netINumberRmerge(I) obsRsym valueD res low (Å)Num. obs% possible obs
3.119.6964640.040.0415.3723161991.1
329.6963780.0390.03915.3723160491
3.138.71025150.0410.04114.8483278894.5
Diffraction reflection shell
Highest resolution (Å)Lowest resolution (Å)% possible obs (%)IDRmerge(I) obsRsym valueChi squaredRedundancy
4.7115.3796.610.0280.0280.9253.3
3.334.7110010.0340.0340.9673.5
2.723.3310010.0380.0381.013.6
2.362.7210010.0350.0351.1033.6
2.112.3610010.0510.0511.0573.6
1.922.1110010.0550.0551.0363.6
1.781.9210010.1030.1031.0363.6
1.671.7898.610.1320.1321.0462.6
1.571.6783.110.1610.1611.0951.8
1.491.5756.910.2590.2591.0541.6
4.7115.3796.620.0230.0230.9253.3
3.334.7110020.0320.0320.9673.5
2.723.3310020.0410.0411.013.6
2.362.7210020.0370.0371.1033.6
2.112.3610020.0480.0481.0573.6
1.922.1110020.0490.0491.0363.6
1.781.9210020.0990.0991.0363.6
1.671.7898.520.1340.1341.0462.6
1.571.678320.1860.1861.0951.8
1.491.5756.820.310.311.0541.6
4.7115.3796.330.0220.0220.9253.4
3.334.7199.930.030.030.9673.5
2.723.3310030.0420.0421.013.6
2.362.7210030.0410.0411.1033.6
2.112.3610030.0540.0541.0573.6
1.922.1110030.0540.0541.0363.6
1.781.9210030.1170.1171.0363.6
1.671.7899.630.1580.1581.0463.2
1.571.679330.2320.2321.0952
1.491.5770.130.4030.4031.0541.7
ReflectionResolution: 1.15→50 Å / Num. obs: 69478 / % possible obs: 96.2 % / Redundancy: 3 % / Rmerge(I) obs: 0.098 / Χ2: 1.03 / Net I/σ(I): 14.1
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique allΧ2Diffraction-ID% possible all
1.15-1.1920.23360401.054184.6
1.19-1.242.30.24467211.095194.7
1.24-1.32.80.22170631.046199.3
1.3-1.363.10.19671291.036199.5
1.36-1.453.20.16271071.036199.4
1.45-1.563.20.13771281.057199.3
1.56-1.723.30.12271421.103199.1
1.72-1.973.20.11271941.01199.2
1.97-2.483.20.09672080.967198.7
2.48-503.10.08667460.925188.8

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Phasing

PhasingMethod: MAD
Phasing set
ID
1
2
3
Phasing MAD set
Clust-IDExpt-IDSet-IDWavelength (Å)F double prime refinedF prime refined
13 wavelength10.97952.62-9.38
13 wavelength20.97934.92-8.81
13 wavelength30.95372.82-3.02
Phasing MAD set site
IDAtom type symbolB isoFract xFract yFract zOccupancy
1Se18.7880.240.2190.190.743
2Se28.10.4640.3370.1060.72
3Se33.970.6440.280.0560.783
4Se27.3290.2250.9470.150.691
5Se21.3360.2350.0740.1290.486
Phasing dmFOM : 0.67 / FOM acentric: 0.67 / FOM centric: 0.68 / Reflection: 31886 / Reflection acentric: 28414 / Reflection centric: 3472
Phasing dm shell
Resolution (Å)FOM FOM acentricFOM centricReflectionReflection acentricReflection centric
4.3-15.2570.970.980.9415821159423
2.7-4.30.950.960.9247083968740
2.1-2.70.90.910.8357925122670
1.9-2.10.780.790.6557325162570
1.6-1.90.490.50.499419117824
1.5-1.60.220.220.1841313886245

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
SOLVE2.1phasing
RESOLVE2.1phasing
REFMACrefinement
PDB_EXTRACT2data extraction
RefinementMethod to determine structure: SAD
Starting model: MAD structure

Resolution: 1.3→20 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.954 / SU B: 1.378 / SU ML: 0.03 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.052 / ESU R Free: 0.053 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.18 2269 5.1 %random
Rwork0.161 ---
all0.161 ---
obs-44581 88.43 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 7.04 Å2
Baniso -1Baniso -2Baniso -3
1-0.81 Å20 Å20 Å2
2--0.28 Å20 Å2
3----1.09 Å2
Refinement stepCycle: LAST / Resolution: 1.3→20 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1531 0 0 282 1813
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0130.0221712
X-RAY DIFFRACTIONr_bond_other_d00.021585
X-RAY DIFFRACTIONr_angle_refined_deg1.4621.9782349
X-RAY DIFFRACTIONr_angle_other_deg0.72533739
X-RAY DIFFRACTIONr_dihedral_angle_1_deg8.2865236
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.8323.55376
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.88115323
X-RAY DIFFRACTIONr_dihedral_angle_4_deg20.3671513
X-RAY DIFFRACTIONr_chiral_restr0.1080.2252
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.021924
X-RAY DIFFRACTIONr_gen_planes_other0.0020.02343
X-RAY DIFFRACTIONr_nbd_refined0.2670.2319
X-RAY DIFFRACTIONr_nbd_other0.2420.21667
X-RAY DIFFRACTIONr_nbtor_refined0.1840.2845
X-RAY DIFFRACTIONr_nbtor_other0.0930.2961
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1880.2160
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.4330.216
X-RAY DIFFRACTIONr_symmetry_vdw_other0.3480.271
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.2040.237
X-RAY DIFFRACTIONr_mcbond_it2.79721227
X-RAY DIFFRACTIONr_mcbond_other0.6652411
X-RAY DIFFRACTIONr_mcangle_it3.00631720
X-RAY DIFFRACTIONr_scbond_it4.6212761
X-RAY DIFFRACTIONr_scangle_it5.8813609
LS refinement shellResolution: 1.3→1.334 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.189 159 -
Rwork0.176 2983 -
obs-3142 86.25 %
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)
113.1074-6.5507-1.52977.97354.11722.5703-0.4246-0.42160.16720.53070.30710.03850.02-0.24540.11740.07980.053-0.0070.03570.00110.067817.3362.75529.256
23.1558-0.3298-0.77354.8776-2.28174.1263-0.0508-0.07130.08140.1912-0.0007-0.1226-0.00230.08460.05150.03580.0051-0.02280.04370.00780.13523.58458.80323.011
38.43034.09321.38613.4007-0.05830.60630.0674-0.3039-0.02560.2081-0.0166-0.1303-0.0955-0.0027-0.05070.0330.0152-0.01270.0249-0.00880.131315.14868.73923.399
45.72771.44751.168412.81721.28213.29930.0404-0.1248-0.42160.1875-0.04430.40270.2268-0.23480.00390.0222-0.02440.01410.0510.03910.18741.4457.25119.449
510.29256.10211.709717.2062-0.16253.677-0.1473-0.1376-0.04040.75690.21870.50290.0617-0.086-0.07150.09050.01690.04210.06020.05430.13659.24953.47223.779
61.59590.04760.0892.50620.81251.9264-0.0025-0.0186-0.16510.02440.0377-0.00420.1177-0.1758-0.03520.0049-0.01520.00770.05020.02370.16932.15959.53315.723
71.1242-0.0964-0.1834.23240.76713.5756-0.0282-0.06150.17340.1137-0.01570.1335-0.2834-0.06340.04390.04610.0035-0.01770.0635-0.00350.17349.99277.43615.977
82.8028-2.59290.7864.8884-0.75061.32210.03270.0063-0.145-0.0763-0.0157-0.02050.10650.0213-0.0170.01080.0014-0.00080.01330.00580.096817.47154.14211.363
98.6871-5.90087.503834.1544-30.55328.90440.277-0.0456-0.555-1.3073-0.0947-0.15341.40120.4038-0.18230.10760.0680.00960.04750.01580.198624.89846.74610.159
102.5556-1.17120.27593.19580.06590.7811-0.0346-0.001-0.0569-0.0274-0.02910.03490.0395-0.01580.06370.0136-0.0014-0.00290.04680.01740.102613.16762.148.45
115.10082.48330.77978.48694.68313.81960.1279-0.25260.3250.52060.05220.09750.1767-0.0938-0.18010.04780.019-0.01410.05920.02030.1861.26372.37116.149
122.4770.72771.31840.8323-0.61522.32690.0421-0.1540.01020.0826-0.13950.0249-0.05960.06670.0974-0.00040.010.00630.07940.0240.1670.11270.5818.361
132.44640.1776-0.01433.6749-1.11952.67840.01080.0337-0.1127-0.1684-0.04460.02990.14860.02170.03380.01160.0051-0.00820.05740.00320.11978.16162.6253.917
1425.6779-26.94345.968933.1094-8.40846.3660.79620.4762-0.3789-1.1989-0.37260.47170.7161-0.1696-0.42360.1246-0.0182-0.06240.0140.00930.191512.80444.7169.205
151.3007-0.70670.34953.7659-0.31860.41130.0281-0.0188-0.1028-0.0581-0.02610.04890.0809-0.0149-0.00190.01290.00060.00010.01230.00710.087615.03757.66315.793
166.8971-1.46541.84816.5010.288920.3015-0.07030.28680.3306-0.1848-0.0867-0.1674-1.1140.15890.1570.069-0.0099-0.01320.02180.02620.155414.19380.498.193
173.625-1.47712.1131.9381-0.2472.06560.28960.25740.0665-0.0378-0.1905-0.0511-0.070.1024-0.09910.00660.0077-0.00880.06410.05140.161716.70372.9341.941
181.5343-0.37010.23640.6353-0.68460.75770.02580.2145-0.0335-0.0754-0.0812-0.01740.04710.05120.05540.01740.01250.00050.06780.00570.112115.16561.776-2.094
193.2532-0.1612-1.63722.9063-0.04032.90950.00040.04560.06270.0484-0.0518-0.1486-0.01790.04220.05140.0123-0.00490.00420.07330.02780.151224.14166.3138.076
201.51490.323-0.53733.4482-1.97921.5305-0.1090.0824-0.1086-0.24820.10680.09850.2609-0.01110.00220.08250.00130.00040.0903-0.00090.146214.65159.36316.772
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION / Selection: ALL / Auth asym-ID: A / Label asym-ID: A

IDRefine TLS-IDAuth seq-IDLabel seq-ID
112 - 810 - 16
229 - 2317 - 31
3324 - 3132 - 39
4432 - 4140 - 49
5542 - 4750 - 55
6648 - 6256 - 70
7763 - 7371 - 81
8874 - 8382 - 91
9984 - 8892 - 96
101089 - 9997 - 107
1111100 - 105108 - 113
1212106 - 112114 - 120
1313113 - 120121 - 128
1414121 - 126129 - 134
1515127 - 138135 - 146
1616139 - 143147 - 151
1717144 - 151152 - 159
1818152 - 165160 - 173
1919166 - 176174 - 184
2020177 - 192185 - 200

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