BMRB Entry 19130

Name: NMR SOLUTION STRUCTURE OF cis (MINOR) FORM OF In936 in Methanol
Published: 2013-10-28

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PDB ID: 2m6e
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19130
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR SOLUTION STRUCTURE OF cis (MINOR) FORM OF In936 in Methanol 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:
cIn936M, polymer, 8 residues, 940.140 Da.

Natural source: Common Name: Gastropods Taxonomy ID: 257329 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus inscriptus

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
cIn936M: GCVLYPWC

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	13
1H chemical shifts	50

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	cIn936M	1

Entities:

Entity 1, cIn936M 8 residues - 940.140 Da.

1

GLY

CYS

VAL

LEU

TYR

PRO

TRP

CYS

Samples:

sample_1: TSP ~3 mM; methanol 100%; cIn936M mM

sample_conditions_1: temperature: 273 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