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 17763

Title: NMR solution structure of native TdPI-short   PubMed: 22033478

Deposition date: 2011-07-06 Original release date: 2011-12-02

Authors: Bronsoms, Silvia; Pantoja-Uceda, David; Gabrijelcic-Geiger, Dusica; Sanglas, Laura; Aviles, Francesc; Santoro, Jorge; Sommerhoff, Christian; Arolas, Joan

Citation: Bronsoms, Silvia; Pantoja-Uceda, David; Gabrijelcic-Geiger, Dusica; Sanglas, Laura; Aviles, Francesc; Santoro, Jorge; Sommerhoff, Christian; Arolas, Joan. "Oxidative folding and structural analyses of a Kunitz-related inhibitor and its disulfide intermediates: functional implications."  J. Mol. Biol. 414, 427-441 (2011).

Assembly members:
entity, polymer, 57 residues, 6337.311 Da.

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

Entity Sequences (FASTA):
entity: GDKEECTVPIGWSEPVKGLC KARFTRYYCMGNCCKVYEGC YTGGYSRMGECARNCPG

Data sets:
Data typeCount
1H chemical shifts356

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1TdPI1

Entities:

Entity 1, TdPI 57 residues - 6337.311 Da.

1   GLYASPLYSGLUGLUCYSTHRVALPROILE
2   GLYTRPSERGLUPROVALLYSGLYLEUCYS
3   LYSALAARGPHETHRARGTYRTYRCYSMET
4   GLYASNCYSCYSLYSVALTYRGLUGLYCYS
5   TYRTHRGLYGLYTYRSERARGMETGLYGLU
6   CYSALAARGASNCYSPROGLY

Samples:

sample_1: TdPI-short 1.0 mM; TFA 0.1%; H2O 90%; D2O 10%

sample_conditions_1: pH: 2.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H COSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1

Software:

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

AMBER v9.0, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement

NMRView v5.0.20, Johnson, One Moon Scientific - chemical shift assignment, data analysis, peak picking

TOPSPIN v1.3, Bruker Biospin - collection, processing

NMR spectrometers:

  • Bruker Avance 800 MHz

Related Database Links:

BMRB 17779
PDB
GB AAW32666