BMRB Entry 30621

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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/BMR30621
MolProbity Validation Chart

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Title:
NMR Solution structure of cyclic tachyplesin III
Deposition date:
2019-06-26
Original release date:
2019-09-05
Authors:
Harvey, P.; Troeira Henriques, S.; Vernen, F.
Citation:

Citation: Vernen, Felicitas; Harvey, Peta; Dias, Susana; Veiga, Ana Salome; Huang, Yen-Hua; Craik, David; Lawrence, Nicole; Troeira Henriques, Sonia. "Characterization of Tachyplesin Peptides and Their Cyclized Analogues to Improve Antimicrobial and Anticancer Properties"  Int. J. Mol. Sci. 20, E4184-E4184 (2019).
PubMed: 31455019

Assembly members:

Assembly members:
entity_1, polymer, 18 residues, 2303.844 Da.

Natural source:

Natural source:   Common Name: Southeast Asian horseshoe crab   Taxonomy ID: 6852   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Tachypleus gigas

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: KWCFRVCYRGICYRKCRG

Data sets:
Data typeCount
13C chemical shifts51
15N chemical shifts18
1H chemical shifts135

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 18 residues - 2303.844 Da.

1   LYSTRPCYSPHEARGVALCYSTYRARGGLY
2   ILECYSTYRARGLYSCYSARGGLY

Samples:

sample_1: cyclic tachyplesin III 1.0 mg/mL

sample_2: cyclic tachyplesin III 1.0 mg/mL

sample_conditions_1: pH: 4; 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 E.COSYsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1

Software:

CNS, Brunger A. T. et.al. - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNmr Analysis, CCPN - chemical shift assignment

TopSpin v3.6.1, Bruker Biospin - processing

NMR spectrometers:

  • Bruker AVANCE III 600 MHz

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