BMRB Entry 17032

Name: 1H, 13C, and 15N chemical shifts and structure of brazzein-derived peptide CKR-PNG
Published: 2011-08-17

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PDB ID: 2l07
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR17032
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

1H, 13C, and 15N chemical shifts and structure of brazzein-derived peptide CKR-PNG

Deposition date:

2010-06-30

Original release date:

2011-08-17

Authors:

Dittli, Sannali; Assadi-Porter, Fariba; Rao, Hongyu; Tonelli, Marco

Citation:

Citation: Dittli, Sannali; Rao, Hongyu; Tonelli, Marco; Quijada, Jeniffer; Markley, John; Max, Marianna; Assadi-Porter, Fariba; Maillet, Emeline. "Structural role of the terminal disulfide bond in the sweetness of brazzein." Chem. Senses 36, 821-830 (2011).
PubMed: 21765060

Assembly members:

Assembly members:
CKR-PNG, polymer, 18 residues, 2138 Da.

Natural source:

Natural source: Common Name: Pentadiplandra brazzeana Taxonomy ID: 43545 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Pentadiplandra brazzeana

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pEt9a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CKR-PNG: DCKRKVYPNGSISDYCEY

Data sets:

assigned_chemical_shifts
- CKR-PNG-shifts
heteronucl_NOEs
- CKR-PNG-HetNOEs
spectral_peak_list
- CKR-PNG-13Cnoesy
- CKR-PNG-15Nnoesy

Data type	Count
13C chemical shifts	67
15N chemical shifts	17
1H chemical shifts	105
heteronuclear NOE values	16

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CKR-PNG	1

Entities:

Entity 1, CKR-PNG 18 residues - 2138 Da.

1

ASP

CYS

LYS

ARG

LYS

VAL

TYR

PRO

ASN

GLY

2

SER

ILE

SER

ASP

TYR

CYS

GLU

TYR

Samples:

DL-CKR-PNG: CKR-PNG, [U-99% 13C; U-99% 15N], 1 – 2 mM; DSS 17 uM; H2O 90%; D2O 10%

15N-CKR-PNG: CKR-PNG, [U-99% 15N], 1 – 2 mM; DSS 17 uM; H2O 90%; D2O 10%

CKR-PNG_conditions: pH: 5.0; pressure: 1 atm; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	DL-CKR-PNG	isotropic	CKR-PNG_conditions
2D 1H-13C HSQC	DL-CKR-PNG	isotropic	CKR-PNG_conditions
3D CBCA(CO)NH	DL-CKR-PNG	isotropic	CKR-PNG_conditions
3D C(CO)NH	DL-CKR-PNG	isotropic	CKR-PNG_conditions
3D HNCO	DL-CKR-PNG	isotropic	CKR-PNG_conditions
3D HNCACB	DL-CKR-PNG	isotropic	CKR-PNG_conditions
3D HBHA(CO)NH	DL-CKR-PNG	isotropic	CKR-PNG_conditions
3D H(CCO)NH	DL-CKR-PNG	isotropic	CKR-PNG_conditions
3D 1H-15N NOESY	DL-CKR-PNG	isotropic	CKR-PNG_conditions
3D 1H-13C NOESY	DL-CKR-PNG	isotropic	CKR-PNG_conditions
2D 1H-15N HSQC	15N-CKR-PNG	isotropic	CKR-PNG_conditions

Software:

VNMRJ, Varian - collection

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

PINE, Bahrami, Markley, Assadi, and Eghbalnia - chemical shift assignment

SPARKY, Goddard - chemical shift assignment, peak picking

TALOS, Cornilescu, Delaglio and Bax - data analysis

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - refinement, structure solution

PSVS, Bhattacharya and Montelione - validation

NMR spectrometers:

Varian INOVA 800 MHz
Varian INOVA 600 MHz