BMRB Entry 36024

Title:
NMR structure of TIBA, a chimera of SFTI
Deposition date:
2016-10-10
Original release date:
2017-07-31
Authors:
Xiao, T.; Tam, J.
Citation:

Citation: Qiu, Y.; Taichi, M.; Wei, N.; Yang, H.; Luo, K.; Tam, J.. "An Orally Active Bradykinin B1 Receptor Antagonist Engineered as a Bifunctional Chimera of Sunflower Trypsin Inhibitor."  J. Med. Chem. 60, 504-510 (2017).
PubMed: 27977181

Assembly members:

Assembly members:
Bradykinin-trypsin inhibitor secondary loop chimera, polymer, 18 residues, 1944.387 Da.

Natural source:

Natural source:   Common Name: Helianthus annuus   Taxonomy ID: 4232   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Helianthus annuus

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Bradykinin-trypsin inhibitor secondary loop chimera: CKRPPGFSPLCTKSIPPI

Data sets:
Data typeCount
1H chemical shifts115

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 18 residues - 1944.387 Da.

1   CYSLYSARGPROPROGLYPHESERPROLEU
2   CYSTHRLYSSERILEPROPROILE

Samples:

sample_1: TIBA 1.3 mM; TFA 0.01%; sodium chloride 1 mM; H2O 95%; D2O, [U-2H], 5%

sample_conditions_1: ionic strength: 1 mM; pH: 3.5; pressure: 1 atm; temperature: 298 K

Experiments:

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

Software:

CNS - refinement

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

SPARKY, Goddard - chemical shift assignment

NMR spectrometers:

  • Bruker AvanceII 600 MHz