BMRB Entry 30380

Click here to enlarge.

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
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry

Title:
SFTI-HFRW-1
Deposition date:
2017-12-13
Original release date:
2018-12-13
Authors:
Schroeder, C.
Citation:

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).
PubMed: 29605997

Assembly members:

Assembly members:
entity_1, polymer, 14 residues, 1690.023 Da.

Natural source:

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

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

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
  • Hide all

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 HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks