BMRB Entry 30952

Title:
Solution NMR structure of barrettide C
Deposition date:
2021-09-22
Original release date:
2022-01-07
Authors:
Payne, C.; Rosengren, K.
Citation:

Citation: Steffen, K.; Laborde, Q.; Gunasekera, S.; Payne, C.; Rosengren, K.; Riesgo, A.; Goransson, U.; Cardenas, P.. "Barrettides: A Peptide Family Specifically Produced by the Deep-Sea Sponge Geodia barretti ."  J. Nat. Prod. 84, 3138-3146 (2021).
PubMed: 34874154

Assembly members:

Assembly members:
entity_1, polymer, 31 residues, 3245.553 Da.

Natural source:

Natural source:   Common Name: sponges   Taxonomy ID: 519541   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Geodia barretti

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: NVVPCFCVEDETSGAKTCIP DNCDASRGTNP

Data sets:
Data typeCount
13C chemical shifts66
1H chemical shifts171

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 31 residues - 3245.553 Da.

1   ASNVALVALPROCYSPHECYSVALGLUASP
2   GLUTHRSERGLYALALYSTHRCYSILEPRO
3   ASPASNCYSASPALASERARGGLYTHRASN
4   PRO

Samples:

sample_1: Barrettide C 2 ± 0.5 mg/mL

sample_conditions_1: ionic strength: 0 mM; pH: 5.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
1Dsample_1isotropicsample_conditions_1
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:

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

CARA, Keller and Wuthrich - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

NMR spectrometers:

  • Bruker AVANCE NEO 600 MHz