BMRB Entry 19132

Name: SOLUTION STRUCTURE OF cis(C2-P3) trans (D5-P6) FORM OF lO959 IN WATER
Published: 2013-10-28

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PDB ID: 2m6g
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19132
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: SOLUTION STRUCTURE OF cis(C2-P3) trans (D5-P6) FORM OF lO959 IN WATER PubMed: 24115170

Deposition date: 2013-03-29 Original release date: 2013-10-28

Authors: Sonti, Rajesh

Citation: Sonti, Rajesh; Gowd, Konkallu; Rao, K. N.; Ragothama, Srinivasarao; Rodriguez, Alex; Perez, Juan; Balaram, Padmanabhan. "Conformational Diversity in Contryphans from Conus Venom: cis-trans Isomerisation and Aromatic/Proline Interactions in the 23-Membered Ring of a 7-Residue Peptide Disulfide Loop" Chemistry 19, 15175-15189 (2013).

Assembly members:
ctLO959W, polymer, 8 residues, 963.091 Da.

Natural source: Common Name: Cone Snail Taxonomy ID: 410709 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus lorossi

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
ctLO959W: GCPWDPWC

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	40

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	ctLO959W	1

Entities:

Entity 1, ctLO959W 8 residues - 963.091 Da.

1

GLY

CYS

PRO

TRP

ASP

PRO

TRP

CYS

Samples:

sample_1: TSP ~2 mM; ctLO959W mM; H2O 90%; D2O 10%

sample_conditions_1: temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

CYANA v3, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

Bruker Avance 500 MHz