BMRB Entry 30895

Title:
NMR Solution Structure of a CsrA-binding peptide
Deposition date:
2021-03-29
Original release date:
2022-02-04
Authors:
Harvey, P.; White, A.; Durek, T.; Craik, D.
Citation:

Citation: Jakob, V.; Zoller, B.; Rinkes, J.; Wu, Y.; Kiefer, A.; Hust, M.; Polten, S.; White, A.; Harvey, P.; Durek, T.; Craik, D.; Siebert, A.; Kazmaier, U.; Empting, M.. "Phage display-based discovery of cyclic peptides against the broad spectrum bacterial anti-virulence target CsrA"  Eur. J. Med. Chem. 231, 114148-114148 (2022).
PubMed: 35114538

Assembly members:

Assembly members:
entity_1, polymer, 9 residues, 863.036 Da.

Natural source:

Natural source:   Common Name: Yersinia pseudotuberculosis   Taxonomy ID: 633   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Yersinia pseudotuberculosis

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XVCSELCWX

Data sets:
Data typeCount
13C chemical shifts20
15N chemical shifts7
1H chemical shifts47

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 9 residues - 863.036 Da.

1   ACEVALCYSSERGLULEUCYSTRPNH2

Samples:

sample_1: peptide 2 mM

sample_conditions_1: pH: 3.4; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H ROESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1

Software:

TopSpin v3.6, 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