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 19838

Title: H, N, Calpha and Cbeta assignments of oxidized Escherichia coli DsbA at pH 6.8   PubMed: 25556635

Deposition date: 2014-03-05 Original release date: 2019-01-11

Authors: Mohanty, Biswaranjan; Williams, Martin; Scanlon, Martin

Citation: Adams, Luke; Sharma, Pooja; Mohanty, Biswaranjan; Ilyichova, Olga; Mulcair, Mark; Williams, Martin; Gleeson, Ellen; Totsika, Makrina; Doak, Bradley; Caria, Sofia; Rimmer, Kieran; Horne, James; Shouldice, Stephen; Vazirani, Mansha; Headey, Stephen; Plumb, Brent; Martin, Jennifer; Heras, Begona; Simpson, Jamie; Scanlon, Martin. "Application of fragment-based screening to the design of inhibitors of Escherichia coli DsbA."  Angew. Chem. Int. Ed. Engl. 54, 2179-2184 (2015).

Assembly members:
EcDsbA, polymer, 189 residues, Formula weight is not available

Natural source:   Common Name: E. coli   Taxonomy ID: 562   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET28a(+)

Entity Sequences (FASTA):
EcDsbA: AQYEDGKQYTTLEKPVAGAP QVLEFFSFFCPHCYQFEEVL HISDNVKKKLPEGVKMTKYH VNFMGGDLGKDLTQAWAVAM ALGVEDKVTVPLFEGVQKTQ TIRSASDIRDVFINAGIKGE EYDAAWNSFVVKSLVAQQEK AAADVQLRGVPAMFVNGKYQ LNPQGMDTSNMDVFVQQYAD TVKYLSEKK

Data sets:
Data typeCount
13C chemical shifts360
15N chemical shifts177
1H chemical shifts177

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1EcDsbA1

Entities:

Entity 1, EcDsbA 189 residues - Formula weight is not available

1   ALAGLNTYRGLUASPGLYLYSGLNTYRTHR
2   THRLEUGLULYSPROVALALAGLYALAPRO
3   GLNVALLEUGLUPHEPHESERPHEPHECYS
4   PROHISCYSTYRGLNPHEGLUGLUVALLEU
5   HISILESERASPASNVALLYSLYSLYSLEU
6   PROGLUGLYVALLYSMETTHRLYSTYRHIS
7   VALASNPHEMETGLYGLYASPLEUGLYLYS
8   ASPLEUTHRGLNALATRPALAVALALAMET
9   ALALEUGLYVALGLUASPLYSVALTHRVAL
10   PROLEUPHEGLUGLYVALGLNLYSTHRGLN
11   THRILEARGSERALASERASPILEARGASP
12   VALPHEILEASNALAGLYILELYSGLYGLU
13   GLUTYRASPALAALATRPASNSERPHEVAL
14   VALLYSSERLEUVALALAGLNGLNGLULYS
15   ALAALAALAASPVALGLNLEUARGGLYVAL
16   PROALAMETPHEVALASNGLYLYSTYRGLN
17   LEUASNPROGLNGLYMETASPTHRSERASN
18   METASPVALPHEVALGLNGLNTYRALAASP
19   THRVALLYSTYRLEUSERGLULYSLYS

Samples:

sample_1: EcDsbA, [U-13C,15N], 0.4 mM; HEPES 50 mM; sodium chloride 50 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 50 mM; pH: 6.8; pressure: ambient atm; temperature: 300 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1

Software:

CARA, Rochus Keller and Kurt Wuthrich - chemical shift assignment, peak picking

Topspin v3.0, Bruker - processing

UNIO-MATCH v2.0.2, Torsten Herrmann - chemical shift assignment

NMR spectrometers:

  • Varian INOVA 600 MHz

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