BMRB Entry 15272

Name: The NMR solution structure of a pH sensitive,D-amino acid containing conopeptide, mr12 .
Published: 2008-06-12

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PDB ID: 2jqb
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR15272
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

The NMR solution structure of a pH sensitive,D-amino acid containing conopeptide, mr12 .

Deposition date:

2007-05-31

Original release date:

2008-06-12

Authors:

Huang, Feijuan; Du, Weihong; Han, Yuhong; Wang, Chunguang; Chi, Chengwu

Citation:

Citation: Han, Yuhong; Huang, Feijuan; Jiang, Hui; Liu, Li; Wang, Qi; Wang, Yanfang; Shao, Xiaoxia; Chi, Chengwu; Du, Weihong; Wang, Chunguang. "Purification and structural characterization of a D-amino acid-containing conopeptide, conomarphin, from Conus marmoreus" FEBS J. 275, 1976-1987 (2008).
PubMed: 18355315

Assembly members:

Assembly members:
mr12_at_pH5, polymer, 15 residues, 1935.080 Da.

Natural source:

Natural source: Common Name: Conus marmoreus Taxonomy ID: 42752 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus marmoreus

Experimental source:

Experimental source: Production method: chemical synthesis Host organism: Conus marmoreus

Entity Sequences (FASTA):

Entity Sequences (FASTA):
mr12_at_pH5: DWEYHAHPKXNSXWT

Data sets:

assigned_chemical_shifts
- chem-shift_1

Data type	Count
1H chemical shifts	86

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	chain A	1

Entities:

Entity 1, chain A 15 residues - 1935.080 Da.

1

ASP

TRP

GLU

TYR

HIS

ALA

HIS

PRO

LYS

HYP

2

ASN

SER

DPN

TRP

THR

Samples:

sample_1: mr12 at pH5 2.0 mM; potassium phosphate 20 mM; H2O 90%; D2O 10%

sample_2: mr12 at pH5 2.0 mM; potassium phosphate 20 mM; D2O 100%

sample_conditions_1: ionic strength: 20 mM; pH: 5; pressure: 1 atm; temperature: 300 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1

Software:

xwinnmr v3.5, Bruker Biospin - collection

TOPSPIN v1.3, Bruker Biospin - processing

SPARKY v3.113, Goddard - data analysis

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - geometry optimization

AMBER v9.0, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll - refinement

NMR spectrometers:

Bruker DRX 600 MHz