BMRB Entry 30380
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30380
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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
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 41 |
| 15N chemical shifts | 15 |
| 1H chemical shifts | 93 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 14 residues - 1690.023 Da.
| 1 | CYS | THR | ALA | SER | ILE | PRO | PRO | ILE | CYS | HIS | ||||
| 2 | DPN | ARG | TRP | ARG |
Samples:
sample_1: AZ2 1 mM
sample_conditions_1: pH: 3.5; pressure: 1 Pa; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_1 | anisotropic | sample_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