BMRB Entry 34697

Title:
Conformational ensemble of solnatide in solution
Deposition date:
2021-12-20
Original release date:
2022-06-03
Authors:
Macias, M.; Martin-Malpartida, P.
Citation:

Citation: Martin-Malpartida, Pau; Arrastia-Casado, Silvia; Farrera-Sinfreu, Josep; Lucas, Rudolf; Fischer, Hendrik; Fischer, Bernhard; Eaton, Douglas; Tzotzos, Susan; Macias, Maria. "Conformational ensemble of the TNF-derived peptide solnatide in solution"  Comput. Struct. Biotechnol. J. 20, 2082-2090 (2022).
PubMed: 35601958

Assembly members:

Assembly members:
entity_1, polymer, 17 residues, 1927.121 Da.

Natural source:

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: CGQRETPEGAEAKPWYC

Data sets:
Data typeCount
13C chemical shifts55
1H chemical shifts101

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 17 residues - 1927.121 Da.

1   CYSGLYGLNARGGLUTHRPROGLUGLYALA
2   GLUALALYSPROTRPTYRCYS

Samples:

sample_1: solnatide 1 mM

sample_conditions_1: ionic strength: 0 mM; pH: 5; pressure: 1 atm; temperature: 290 K

Experiments:

NameSampleSample stateSample conditions
2D TOCSYsample_1isotropicsample_conditions_1
2D NOESYsample_1isotropicsample_conditions_1

Software:

TopSpin v3.5, Bruker Biospin - collection

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - structure calculation

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

NMR spectrometers:

  • Bruker AVANCE III 600 MHz