BMRB Entry 30593

Name: CSP1-cyc(K6D10)
Published: 2020-01-06

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30593

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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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:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	23
15N chemical shifts	13
1H chemical shifts	102

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 17 residues - 2247.750 Da.

1

GLU

MET

ARG

LEU

SER

LYS

PHE

ARG

ASN

2

PHE

ILE

LEU

GLN

ARG

LYS

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:

Name	Sample	Sample state	Sample conditions
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_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