BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 30593

Title: CSP1-cyc(K6D10)   PubMed: 31915298

Deposition date: 2019-03-21 Original release date: 2020-01-06

Authors: Yang, Y.

Citation: Yang, Y.; Lin, J.; Harrington, A.; Cornilescu, G.; Lau, G.; Tal-Gan, Y.. "Designing cyclic competence-stimulating peptide (CSP) analogs with pan-group quorum-sensing inhibition activity in Streptococcus pneumoniae"  Proc. Natl. Acad. Sci. USA 117, 1689-1699 (2020).

Assembly members:
entity_1, polymer, 17 residues, 2247.750 Da.

Natural source:   Common Name: Streptococcus pneumoniae   Taxonomy ID: 1313   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Streptococcus pneumoniae

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: EMRLSKFFRNFILQRKK

Data sets:
Data typeCount
13C chemical shifts23
15N chemical shifts13
1H chemical shifts102

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 17 residues - 2247.750 Da.

1   GLUMETARGLEUSERLYSPHEPHEARGASN
2   PHEILELEUGLNARGLYSLYS

Samples:

sample_1: CSP1-cyc(K6D10) 1.9 mM; DPC, Deuterium, 250 mM; sodium chloride 137 mM; potassium chloride 2.7 mM; Na2HPO4 10 mM; KH2PO4 1.8 mM

sample_conditions_1: ionic strength: 0.15 M; pH: 7.4; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H COSYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1

Software:

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation

Sparky, Goddard - chemical shift assignment

NMR spectrometers:

  • Bruker AVANCE 900 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts