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BMRB: 17032

2L07

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

Authors

Dittli, S.M., Assadi-Porter, F.M., Rao, H., Tonelli, M.

Assembly

CKR-PNG

Entity

1. CKR-PNG (polymer, Thiol state: all disulfide bound), 18 monomers, 2140.353 Da Detail

DCKRKVYPNG SISDYCEY

Formula weight

2140.353 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS16:SG

Source organism

Pentadiplandra brazzeana

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts, heteronucl_NOEs, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 86.2 %, Completeness (bb): 96.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	86.2 % (181 of 210)	87.4 % (97 of 111)	82.7 % (67 of 81)	94.4 % (17 of 18)
Backbone	96.2 % (102 of 106)	97.2 % (35 of 36)	96.2 % (51 of 53)	94.1 % (16 of 17)
Sidechain	79.3 % (96 of 121)	82.7 % (62 of 75)	73.3 % (33 of 45)	100.0 % (1 of 1)
Aromatic	0.0 % (0 of 24)	0.0 % (0 of 12)	0.0 % (0 of 12)
Methyl	100.0 % (8 of 8)	100.0 % (4 of 4)	100.0 % (4 of 4)

1. CKR-PNG

DCKRKVYPNG SISDYCEY

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	CKR-PNG	[U-99% 13C; U-99% 15N]		1.0 ~ 2.0 mM
2	DSS	natural abundance		17 uM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
5	CKR-PNG	[U-99% 15N]		1.0 ~ 2.0 mM
6	DSS	natural abundance		17 uM
7	H2O	natural abundance		90 %
8	D2O	natural abundance		10 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2L07, Strand ID: A Detail

Heteronucl. NOE

16 NOE values in 1 lists
Value type peak height, Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 273 K, pH 5.0 (±0.2) Detail

Release date

2011-08-16

Citation 1

Structural role of the terminal disulfide bond in the sweetness of brazzein
Dittli, S.M., Rao, H., Tonelli, M., Quijada, J., Markley, J.L., Max, M., Assadi-Porter, F., Maillet, E.
Chem. Senses (2011), 36, 821-830, PubMed 21765060 , DOI 10.1093/chemse/bjr057 , Abstract

Show more 1 citaion

Citation 2

Insights into the sweetness of brazzein from beta-hairpin peptides derived from the N- and C- termini of brazzein
Dittli, S.M.

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Entries sharing articles BMRB: 1 entries Detail

BMRB: 16978 released on 2015-04-22
Title 1H, 15N, 13C chemical shifts and structure of CKR-brazzein

Related entities 1. CKR-PNG, : 1 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz cryogenic triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	CKR-PNG	[U-99% 13C; U-99% 15N]		1.0 ~ 2.0 mM
2	DSS	natural abundance		17 uM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz cryogenic triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	CKR-PNG	[U-99% 13C; U-99% 15N]		1.0 ~ 2.0 mM
2	DSS	natural abundance		17 uM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

3 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz cryogenic triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	CKR-PNG	[U-99% 13C; U-99% 15N]		1.0 ~ 2.0 mM
2	DSS	natural abundance		17 uM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

4 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz cryogenic triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	CKR-PNG	[U-99% 13C; U-99% 15N]		1.0 ~ 2.0 mM
2	DSS	natural abundance		17 uM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

5 3D HNCO

Instrument

Varian INOVA - 600 MHz cryogenic triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	CKR-PNG	[U-99% 13C; U-99% 15N]		1.0 ~ 2.0 mM
2	DSS	natural abundance		17 uM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

6 3D HNCACB

Instrument

Varian INOVA - 600 MHz cryogenic triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	CKR-PNG	[U-99% 13C; U-99% 15N]		1.0 ~ 2.0 mM
2	DSS	natural abundance		17 uM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

7 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz cryogenic triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	CKR-PNG	[U-99% 13C; U-99% 15N]		1.0 ~ 2.0 mM
2	DSS	natural abundance		17 uM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

8 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz cryogenic triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	CKR-PNG	[U-99% 13C; U-99% 15N]		1.0 ~ 2.0 mM
2	DSS	natural abundance		17 uM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

9 3D 1H-15N NOESY

Instrument

Varian INOVA - 800 MHz cryogenic triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	CKR-PNG	[U-99% 13C; U-99% 15N]		1.0 ~ 2.0 mM
2	DSS	natural abundance		17 uM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

10 3D 1H-13C NOESY

Instrument

Varian INOVA - 800 MHz cryogenic triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	CKR-PNG	[U-99% 13C; U-99% 15N]		1.0 ~ 2.0 mM
2	DSS	natural abundance		17 uM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

11 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz cryogenic triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 5.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
5	CKR-PNG	[U-99% 15N]		1.0 ~ 2.0 mM
6	DSS	natural abundance		17 uM
7	H2O	natural abundance		90 %
8	D2O	natural abundance		10 %

nullKeywords beta-hairpin peptides, brazzein, sweet protein, sweet-taste receptor, protein