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 30729

Title: NMR solution structure of a triazole bridged trypsin inhibitor based on the framework of SFTI-1   PubMed: 32270580

Deposition date: 2020-02-25 Original release date: 2020-06-26

Authors: White, A.; Harvey, P.; Durek, T.; Craik, D.

Citation: White, A.; de Veer, S.; Wu, G.; Harvey, P.; Yap, K.; King, G.; Swedberg, J.; Wang, C.; Law, R.; Durek, T.; Craik, D.. "Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides."  Angew. Chem. Int. Ed. Engl. ., .-. (2020).

Assembly members:
entity_1, polymer, 14 residues, 1542.780 Da.

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

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: GRXTKSIPPIXFPD

Data sets:
Data typeCount
13C chemical shifts45
15N chemical shifts9
1H chemical shifts96

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 14 residues - 1542.780 Da.

1   GLYARGRVJTHRLYSSERILEPROPROILE
2   2AGPHEPROASP

Samples:

sample_1: DR10 1.5 ± 0.2 mM

sample_conditions_1: pH: 3.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-1H E.COSYsample_1isotropicsample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNmr Analysis, CCPN - chemical shift assignment, peak picking

TopSpin, Bruker Biospin - processing

NMR spectrometers:

  • Bruker AVANCE III 600 MHz

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