BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 19353

Title: Structure of alpha-synuclein in complex with an engineered binding protein   PubMed: 24623599

Deposition date: 2013-07-09 Original release date: 2014-04-14

Authors: Mirecka, Ewa; Shaykhalishahi, Hamed; Lecher, Justin; Stoldt, Matthias; Hoyer, Wolfgang

Citation: Mirecka, Ewa; Shaykhalishahi, Hamed; Gauhar, Aziz; Akgul, Serife; Lecher, Justin; Willbold, Dieter; Stoldt, Matthias; Hoyer, Wolfgang. "Sequestration of a -Hairpin for Control of -Synuclein Aggregation."  Angew. Chem. Int. Ed. Engl. 53, 4227-4230 (2014).

Assembly members:
AS69_OX, polymer, 46 residues, 5080.5829 Da.
A-Syn, polymer, 22 residues, 2200.5134 Da.

Natural source:   Common Name: engineered binding protein   Taxonomy ID: not available   Superkingdom: not available   Kingdom: not available   Genus/species: Synthetic construct

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
AS69_OX: DGEIFYLPNLNPDQLCAFFH SVHDDPSQSANLLAEAKKLN DAQAPK
A-Syn: EGVLYVGSKTKEGVVHGVAT VA

Data sets:
Data typeCount
13C chemical shifts450
15N chemical shifts113
1H chemical shifts744

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1AS69 OX, 11
2AS69 OX, 21
3A-Syn2

Entities:

Entity 1, AS69 OX, 1 46 residues - 5080.5829 Da.

1   ASPGLYGLUILEPHETYRLEUPROASNLEU
2   ASNPROASPGLNLEUCYSALAPHEPHEHIS
3   SERVALHISASPASPPROSERGLNSERALA
4   ASNLEULEUALAGLUALALYSLYSLEUASN
5   ASPALAGLNALAPROLYS

Entity 2, A-Syn 22 residues - 2200.5134 Da.

1   GLUGLYVALLEUTYRVALGLYSERLYSTHR
2   LYSGLUGLYVALVALHISGLYVALALATHR
3   VALALA

Samples:

AS69_CNAsyn: A-Syn, [U-13C; U-15N], 0.700 mM; AS69 0.840 mM; sodium phosphate 20 mM; NaCl 50 mM

CNAS69_Asyn: A-Syn 0.840 mM; AS69, [U-13C; U-15N], 0.700 mM; sodium phosphate 20 mM; NaCl 50 mM

Standard_30: ionic strength: 0.070 M; pH: 7.400; pressure: 1.000 atm; temperature: 303.000 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQC/HMQCAS69_CNAsynisotropicStandard_30
3D HNCAAS69_CNAsynisotropicStandard_30
iHNCA_CNSyn_AS69 (H[N_[CA]].onebond)AS69_CNAsynisotropicStandard_30
2D 1H-15N HSQC/HMQCAS69_CNAsynisotropicStandard_30
2D 1H-15N HSQC/HMQCCNAS69_AsynisotropicStandard_30
3D HNCACNAS69_AsynisotropicStandard_30
CNAS69_iHNCA (H[N_[CA]].onebond)CNAS69_AsynisotropicStandard_30
3D 1H-15N NOESYCNAS69_AsynisotropicStandard_30
CNAS69_Syn_3DHNHA (H[N[ca[HA]]])CNAS69_AsynisotropicStandard_30
3D 1H-13C NOESYCNAS69_AsynisotropicStandard_30
3D HCCH-COSYCNAS69_AsynisotropicStandard_30
3D HBHA(CO)NHCNAS69_AsynisotropicStandard_30
CNSyn_AS69_3DHNHA (H[N[ca[HA]]])AS69_CNAsynisotropicStandard_30
3D 1H-13C NOESYAS69_CNAsynisotropicStandard_30
3D 1H-15N NOESYAS69_CNAsynisotropicStandard_30
3D HNCOAS69_CNAsynisotropicStandard_30
2D 1H-13C HSQC/HMQCAS69_CNAsynisotropicStandard_30
CNSyn_AS69_2DaromaHSQC_noesy (H[c]_H.through-space)CNAS69_AsynisotropicStandard_30
2D 1H-1H NOESYAS69_CNAsynisotropicStandard_30
2D 1H-13C HSQC/HMQCCNAS69_AsynisotropicStandard_30
3D 1H-13C NOESYCNAS69_AsynisotropicStandard_30
3D HNCOCNAS69_AsynisotropicStandard_30
2D 1H-13C HSQC/HMQCAS69_CNAsynisotropicStandard_30
2D 1H-1H NOESYAS69_CNAsynisotropicStandard_30

Software:

ARIA v2.3.2, Benjamin Bardiaux and Michael Nilges - assignment, structure calculation

CNS v1.21, A.T.Brunger and Micheal Nilges - structure calculation

ANALYSIS v2.2, CCPN - Assignment, Data evaluation

NMRPipe v7.9.2013.021.23.09, NIH - conversion, processing

TALOS+ v3.80F1.2012.080.14.41, Y. Shen, F. Delaglio, G. Cornilescu, and A. Bax - dihedreal angle prediction

VnmrJ v2.3A, Agilent Technologies (formerly Varian) - data recording, spectrometer operation

NMR spectrometers:

  • Varian VNMRS 900 MHz

Related Database Links:

PDB
GB KDP53000 KPM69514 KPM72584 AAA16117 AAA98487 AAC02114 AAG30302 AAG30303
UniProt P37840
BMRB 16300 16302 16342 16543 16546 16904 16939 17214 17498 17648 17665 17910 18243 18857 18860 19257 19337 19344 19347 19349 19350 5744 6968
DBJ BAA06625 BAF82858 BAG73790
EMBL CAG33339 CAG46454
REF NP_000336 NP_001009158 NP_001129014 NP_001139526 NP_001139527
SP P37840 P61139 P61140 P61142 P61143

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts