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BMRB: 6725

2JSF

1H, 13C and 15N resonance assignments for domain III of the Dengue Virus envelope protein

Authors

Wu, C., Cheng, J.

Assembly

Dengue envelope protein domain III

Entity

1. Dengue envelope protein domain III (polymer, Thiol state: all disulfide bound), 111 monomers, 12437.34 Da Detail

MDKLQLKGMS YSMCTGKFKV VKEIAETQHG TIVIRVQYEG DGSPCKIPFE IMDLEKRHVL GRLITVNPIV TEKDSPVNIE AEPPFGDSYI IIGVEPGQLK LNWFKKGSSL E

Formula weight

12437.34 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS14:SG	1:CYS45:SG

Source organism

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 85.8 %, Completeness (bb): 96.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	85.8 % (1138 of 1327)	88.6 % (617 of 696)	81.7 % (424 of 519)	86.6 % (97 of 112)
Backbone	96.2 % (627 of 652)	94.7 % (213 of 225)	98.5 % (318 of 323)	92.3 % (96 of 104)
Sidechain	78.7 % (611 of 776)	85.8 % (404 of 471)	69.4 % (206 of 297)	12.5 % (1 of 8)
Aromatic	8.3 % (7 of 84)	14.3 % (6 of 42)	0.0 % (0 of 41)	100.0 % (1 of 1)
Methyl	84.1 % (106 of 126)	92.1 % (58 of 63)	76.2 % (48 of 63)

1. DEN E-D3

MDKLQLKGMS YSMCTGKFKV VKEIAETQHG TIVIRVQYEG DGSPCKIPFE IMDLEKRHVL GRLITVNPIV TEKDSPVNIE AEPPFGDSYI IIGVEPGQLK LNWFKKGSSL E

Show sample condition

Sample

Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

Release date

2005-07-04

Citation

1H, 15N and 13C resonance assignments of the domain III of the Dengue virus envelope protein
Wu, C., Lin, Y., Huang, K., Cheng, J.
J. Biomol. NMR (2005), 33, 76-76, PubMed 16222568 , DOI 10.1007/s10858-005-1617-3 , Abstract

Related entities 1. Dengue envelope protein domain III, : 1 : 19 : 158 entities Detail

Interaction partners 1. Dengue envelope protein domain III, : 6 interactors Detail

More details for 6 interactors identified by 3 citations

Experiments performed 15 experiments Detail

1 HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

2 HNCOCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

3 HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

4 HNCACO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

5 CBCACONH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

6 HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

7 HNHA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

8 HBHACONH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

9 HBHANH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

10 HC(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

11 C(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

12 HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

13 15N TOCSY-HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

14 15N NOESY-HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

15 1H15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Temperature 293 (±0.1) K, pH 6.5 (±0.1), Details 95 % H2O, 5% D2O

#	Name	Isotope labeling	Type	Concentration
1	DEN E-D3	[U-95% 13C; U-90% 15N]		0.6 (±0.1) mM
2	H2O			95 %
3	D2O			5 %
4	Na2HPO4			50 mM
5	NaCL			100 mM
6	NaN3			10 mM
7	EDTA			0.1 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr6725_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:14:CYS:SG	1:45:CYS:SG	oxidized, CA 52.02, CB 37.39 ppm	oxidized, CA 51.31, CB 41.26 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr6725_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	DEN_E-D3_chemical_shift_referencing	Warning	1259		99.1 (chain: 1, length: 111)
1	Chemical shift references	chemical_shift_referencing	OK	3		No information

Assigned chemical shifts

Saveframe: DEN_E-D3_chemical_shift_referencing
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 111, Sequence coverage: 99.1%
- Total number of assignments
  - ¹H chemical shifts: 742
  - ¹³C chemical shifts: 420
  - ¹⁵N chemical shifts: 97
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Keywords NMR assignments, dengue