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BMRB: 16978

2KYQ

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

Authors

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

Assembly

CKR-brazzein

Entity

1. CKR-brazzein (polymer, Thiol state: all disulfide bound), 106 monomers, 12778.30 Da Detail

DCKRKVYENY PVSKCQLANQ CNYDCKLDKH ARSGECFYDE KRNLQCICDY CEYDCKRKVY ENYPVSKCQL ANQCNYDCKL DKHARSGECF YDEKRNLQCI CDYCEY

Formula weight

12778.3 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS51:SG
2	disulfide	sing	1:CYS15:SG	1:CYS36:SG
3	disulfide	sing	1:CYS21:SG	1:CYS46:SG
4	disulfide	sing	1:CYS25:SG	1:CYS48:SG

Source organism

Pentadiplandra brazzeana

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts, heteronucl_NOEs, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 57.5 %, Completeness: 42.7 %, Completeness (bb): 54.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	42.7 % (540 of 1266)	39.0 % (262 of 672)	46.0 % (219 of 476)	50.0 % (59 of 118)
Backbone	54.3 % (343 of 632)	50.9 % (108 of 212)	55.7 % (176 of 316)	56.7 % (59 of 104)
Sidechain	34.8 % (257 of 738)	33.5 % (154 of 460)	39.0 % (103 of 264)	0.0 % (0 of 14)
Aromatic	0.0 % (0 of 124)	0.0 % (0 of 62)	0.0 % (0 of 62)
Methyl	55.4 % (31 of 56)	53.6 % (15 of 28)	57.1 % (16 of 28)

1. CKR-brazzein

DCKRKVYENY PVSKCQLANQ CNYDCKLDKH ARSGECFYDE KRNLQCICDY CEYDCKRKVY ENYPVSKCQL ANQCNYDCKL DKHARSGECF YDEKRNLQCI CDYCEY

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 5.2 (±0.2)

#	Name	Isotope labeling	Concentration
1	CKR-brazzein	[U-99% 13C; U-99% 15N]	0.3 ~ 1.0 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 310 K, pH 5.2 (±0.2)

#	Name	Isotope labeling	Concentration
5	CKR-brazzein	[U-99% 15N]	0.3 ~ 1.0 mM
6	DSS	natural abundance	17 uM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.32 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.32 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.03 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.21 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Heteronucl. NOE

52 NOE values in 1 lists
Value type na, Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 310 K, pH 5.2 (±0.2) Detail

Release date

2015-04-22

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: 17032 released on 2011-08-16
Title 1H, 13C, and 15N chemical shifts and structure of brazzein-derived peptide CKR-PNG

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC