BMRB Entry 30895
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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/BMR30895
MolProbity Validation Chart
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NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
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Title: NMR Solution Structure of a CsrA-binding peptide PubMed: 35114538
Deposition date: 2021-03-29 Original release date: 2022-02-04
Authors: Harvey, P.; White, A.; Durek, T.; Craik, D.
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).
Assembly members:
entity_1, polymer, 9 residues, 863.036 Da.
Natural source: Common Name: Yersinia pseudotuberculosis Taxonomy ID: 633 Superkingdom: Bacteria Kingdom: not available Genus/species: Yersinia pseudotuberculosis
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: XVCSELCWX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 20 |
| 15N chemical shifts | 7 |
| 1H chemical shifts | 47 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 9 residues - 863.036 Da.
| 1 | ACE | VAL | CYS | SER | GLU | LEU | CYS | TRP | NH2 |
Samples:
sample_1: peptide 2 mM
sample_conditions_1: pH: 3.4; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H ROESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_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 shifts
SPARKY: Backbone
or all simulated shifts