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BMRB: 30037

6HT4

NMR Structure of NS5A-D2 (JFH1) peptide (304-323)

Authors

Dujardin, M., Cantrelle, F.X., Lippens, G., Hanoulle, X.

Assembly

NS5A-D2(JFH1)peptide 304-323 (E.C.3.4.22.-,3.4.21.98,3.6.1.15,3.6.4.13,2.7.7.48)

Entity

1. NS5A-D2(JFH1)peptide 304-323 (E.C.3.4.22.-,3.4.21.98,3.6.1.15,3.6.4.13,2.7.7.48) (polymer, Thiol state: not present), 20 monomers, 2266.553 Da Detail

GFPRALPAWA RPDYNPPLVE

Formula weight

2266.553 Da

Source organism

Hepatitis C virus JFH-1

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 81.3 %, Completeness (bb): 95.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	81.3 % (195 of 240)	88.2 % (112 of 127)	68.8 % (66 of 96)	100.0 % (17 of 17)
Backbone	95.5 % (105 of 110)	94.4 % (34 of 36)	94.9 % (56 of 59)	100.0 % (15 of 15)
Sidechain	73.2 % (109 of 149)	85.7 % (78 of 91)	51.8 % (29 of 56)	100.0 % (2 of 2)
Aromatic	23.3 % (7 of 30)	40.0 % (6 of 15)	0.0 % (0 of 14)	100.0 % (1 of 1)
Methyl	66.7 % (12 of 18)	100.0 % (9 of 9)	33.3 % (3 of 9)

1. entity 1

GFPRALPAWA RPDYNPPLVE

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 bar, Temperature 298 K, pH 6.4, Details 5 mM unlabelled NS5A-D2(JFH1)peptide 304-323, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	NS5A-D2(JFH1)peptide 304-323	unlabelled		5 mM
2	NaCl	natural abundance		30 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 bar, Temperature 298 K, pH 6.4, Details 1 mM [U-99% 13C; U-99% 15N] 15N 13C NS5A-D2(JFH1)peptide 304-323, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
3	15N 13C NS5A-D2(JFH1)peptide 304-323	[U-99% 13C; U-99% 15N]		1 mM
4	NaCl	natural abundance		30 mM

Protein Blocks Logo

Calculated from 23 models in PDB: 6HT4, Strand ID: A Detail

Release date

2016-03-21

Citation

Cyclophilin A allows the allosteric regulation of a structural motif in the disordered domain 2 of NS5A and thereby fine-tunes HCV RNA replication
Dujardin, M., Madan, V., Gandhi, N.S., Cantrelle, F., Launay, H., Huvent, I., Bartenschlager, R., Lippens, G., Hanoulle, X.
J. Biol. Chem. (2019), 294, 13171-13185, PubMed 31315928 , DOI 10.1074/jbc.RA119.009537 , Abstract

Related entities 1. NS5A-D2(JFH1)peptide 304-323 (E.C.3.4.22.-,3.4.21.98,3.6.1.15,3.6.4.13,2.7.7.48), : 1 : 1 : 1 : 32 entities Detail

Interaction partners 1. NS5A-D2(JFH1)peptide 304-323 (E.C.3.4.22.-,3.4.21.98,3.6.1.15,3.6.4.13,2.7.7.48), : 65 interactors Detail

More details for 65 interactors identified by 28 citations

Experiments performed 8 experiments Detail

1 1H-15N_HSQC

Instrument

Bruker Avance - 600 MHz equipped with a cryogenic triple resonance probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 bar, Temperature 298 K, pH 6.4, Details 5 mM unlabelled NS5A-D2(JFH1)peptide 304-323, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	NS5A-D2(JFH1)peptide 304-323	unlabelled		5 mM
2	NaCl	natural abundance		30 mM

2 HNCACB

Instrument

Bruker Avance - 600 MHz equipped with a cryogenic triple resonance probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 bar, Temperature 298 K, pH 6.4, Details 1 mM [U-99% 13C; U-99% 15N] 15N 13C NS5A-D2(JFH1)peptide 304-323, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
3	15N 13C NS5A-D2(JFH1)peptide 304-323	[U-99% 13C; U-99% 15N]		1 mM
4	NaCl	natural abundance		30 mM

3 HNCOACB

Instrument

Bruker Avance - 600 MHz equipped with a cryogenic triple resonance probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 bar, Temperature 298 K, pH 6.4, Details 1 mM [U-99% 13C; U-99% 15N] 15N 13C NS5A-D2(JFH1)peptide 304-323, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
3	15N 13C NS5A-D2(JFH1)peptide 304-323	[U-99% 13C; U-99% 15N]		1 mM
4	NaCl	natural abundance		30 mM

4 HNCO

Instrument

Bruker Avance - 600 MHz equipped with a cryogenic triple resonance probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 bar, Temperature 298 K, pH 6.4, Details 1 mM [U-99% 13C; U-99% 15N] 15N 13C NS5A-D2(JFH1)peptide 304-323, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
3	15N 13C NS5A-D2(JFH1)peptide 304-323	[U-99% 13C; U-99% 15N]		1 mM
4	NaCl	natural abundance		30 mM

5 HNCACO

Instrument

Bruker Avance - 600 MHz equipped with a cryogenic triple resonance probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 bar, Temperature 298 K, pH 6.4, Details 1 mM [U-99% 13C; U-99% 15N] 15N 13C NS5A-D2(JFH1)peptide 304-323, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
3	15N 13C NS5A-D2(JFH1)peptide 304-323	[U-99% 13C; U-99% 15N]		1 mM
4	NaCl	natural abundance		30 mM

6 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz equipped with a cryogenic triple resonance probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 bar, Temperature 298 K, pH 6.4, Details 5 mM unlabelled NS5A-D2(JFH1)peptide 304-323, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	NS5A-D2(JFH1)peptide 304-323	unlabelled		5 mM
2	NaCl	natural abundance		30 mM

7 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz equipped with a cryogenic triple resonance probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 bar, Temperature 298 K, pH 6.4, Details 5 mM unlabelled NS5A-D2(JFH1)peptide 304-323, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	NS5A-D2(JFH1)peptide 304-323	unlabelled		5 mM
2	NaCl	natural abundance		30 mM

8 1H-15N_HSQC

Instrument

Bruker Avance - 600 MHz equipped with a cryogenic triple resonance probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 bar, Temperature 298 K, pH 6.4, Details 1 mM [U-99% 13C; U-99% 15N] 15N 13C NS5A-D2(JFH1)peptide 304-323, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
3	15N 13C NS5A-D2(JFH1)peptide 304-323	[U-99% 13C; U-99% 15N]		1 mM
4	NaCl	natural abundance		30 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30037_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

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

None

Non-standard residues

None

Content subtype: bmr30037_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	224		100.0 (chain: 1, length: 20)
1	Chemical shift references	chem_shift_reference_1	OK	1		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 20, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 138
  - ¹³C chemical shifts: 66
  - ¹⁵N chemical shifts: 20
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Keywords PW-turn, VIRAL PROTEIN