BMRB Entry 31156

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31156
MolProbity Validation Chart

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Title:
Solution NMR structure of conofurin-Delta
Deposition date:
2024-04-04
Original release date:
2024-06-24
Authors:
Harvey, P.; Craik, D.; Hone, A.; McIntosh, J.
Citation:

Citation: Hone, Arik; Santiago, Ulises; Harvey, Peta; Tekarli, Bassel; Gajewiak, Joanna; Craik, David; Camacho, Carlos; McIntosh, J Michael. "Design, Synthesis, and Structure-Activity Relationships of Novel Peptide Derivatives of the Severe Acute Respiratory Syndrome-Coronavirus-2 Spike-Protein that Potently Inhibit Nicotinic Acetylcholine Receptors"  J. Med. Chem. 67, 9587-9598 (2024).
PubMed: 38814877

Assembly members:

Assembly members:
entity_1, polymer, 17 residues, 1753.072 Da.

Natural source:

Natural source:   Common Name: Conus lividus   Taxonomy ID: 89426   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Conus lividus

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GCCSHPACSRRRARSCX

Data sets:
Data typeCount
13C chemical shifts30
15N chemical shifts12
1H chemical shifts81

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 17 residues - 1753.072 Da.

1   GLYCYSCYSSERHISPROALACYSSERARG
2   ARGARGALAARGSERCYSNH2

Samples:

sample_1: peptide 2.0 mg/mL

sample_conditions_1: pH: 2.5; pressure: 1 atm; temperature: 288 K

Experiments:

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

Software:

TopSpin, Bruker Biospin - processing

CcpNmr Analysis, CCPN - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

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

NMR spectrometers:

  • Bruker AVANCE III HD 600 MHz

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