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 30380

Title: SFTI-HFRW-1   PubMed: 29605997

Deposition date: 2017-12-13 Original release date: 2018-12-13

Authors: Schroeder, C.

Citation: Durek, Thomas; Cromm, Philipp; White, Andrew; Schroeder, Christina; Kaas, Quentin; Weidmann, Joachim; Ahmad Fuaad, Abdullah; Cheneval, Olivier; Harvey, Peta; Daly, Norelle; Zhou, Yang; Dellsen, Anita; Osterlund, Torben; Larsson, Niklas; Knerr, Laurent; Bauer, Udo; Kessler, Horst; Cai, Minying; Hruby, Victor; Plowright, Alleyn; Craik, David. "Development of Novel Melanocortin Receptor Agonists Based on the Cyclic Peptide Framework of Sunflower Trypsin Inhibitor-1"  J. Med. Chem. 61, 3674-3684 (2018).

Assembly members:
entity_1, polymer, 14 residues, 1690.023 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: CTASIPPICHXRWR

Data sets:
Data typeCount
13C chemical shifts41
15N chemical shifts15
1H chemical shifts93

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 14 residues - 1690.023 Da.

1   CYSTHRALASERILEPROPROILECYSHIS
2   DPNARGTRPARG

Samples:

sample_1: AZ2 1 mM

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

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1anisotropicsample_conditions_1
2D 1H-1H TOCSYsample_1anisotropicsample_conditions_1
2D 1H-13C HSQCsample_1anisotropicsample_conditions_1
2D 1H-15N HSQCsample_1anisotropicsample_conditions_1
2D 1H-1H COSYsample_1anisotropicsample_conditions_1

Software:

CcpNMR, CCPN - chemical shift assignment, peak picking

CYANA v3.97, Guntert, Mumenthaler and Wuthrich - refinement

TOPSPIN, Bruker Biospin - collection

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

NMR spectrometers:

  • Bruker AvanceIII 600 MHz

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