BMRB Entry 30830

Title:
Solution NMR structure of the cyclic plant protein PDP-23 in DPC micelles
Deposition date:
2020-12-21
Original release date:
2021-01-25
Authors:
Payne, C.; Rosengren, K.
Citation:

Citation: Payne, C.; Franke, B.; Fisher, M.; Hajiaghaalipour, F.; McAleese, C.; Song, A.; Eliasson, C.; Zhang, J.; Jayasena, A.; Vadlamani, G.; Clark, R.; Minchin, R.; Mylne, J.; Rosengren, K.. "A chameleonic macrocyclic peptide with drug delivery applications"  Chem. Sci. 12, 6670-6683 (2021).
PubMed: 34040741

Assembly members:

Assembly members:
entity_1, polymer, 28 residues, 3135.512 Da.

Natural source:

Natural source:   Common Name: garden zinnia   Taxonomy ID: 34245   Superkingdom: Eukaryota   Kingdom: Viridiplantae   Genus/species: Zinnia elegans

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GFCWHHSCVPSGTCADFPWP LGHQCFPD

Data sets:
Data typeCount
13C chemical shifts37
1H chemical shifts170

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 28 residues - 3135.512 Da.

1   GLYPHECYSTRPHISHISSERCYSVALPRO
2   SERGLYTHRCYSALAASPPHEPROTRPPRO
3   LEUGLYHISGLNCYSPHEPROASP

Samples:

sample_1: PDP-23 2 mg/mL; DPC 12 mM

sample_conditions_1: ionic strength: 0 mM; pH: 5; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 0 mM; pH: 5; pressure: 1 atm; temperature: 288 K

sample_conditions_3: ionic strength: 0 mM; pH: 5; pressure: 1 atm; temperature: 303 K

sample_conditions_4: ionic strength: 0 mM; pH: 5; pressure: 1 atm; temperature: 293 K

sample_conditions_5: ionic strength: 0 mM; pH: 5; pressure: 1 atm; temperature: 308 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-1H TOCSYsample_1isotropicsample_conditions_2
2D 1H-1H TOCSYsample_1isotropicsample_conditions_4
2D 1H-1H TOCSYsample_1isotropicsample_conditions_5
2D 1H-1H TOCSYsample_1isotropicsample_conditions_3

Software:

TopSpin, Bruker Biospin - data analysis, processing

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

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

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

NMR spectrometers:

  • Bruker AVANCE III 700 MHz