BMRB Entry 16907

Name: The hemagglutinin fusion peptide (H1 subtype) at pH 7.4
Published: 2010-07-28

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PDB ID: 2kxa
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR16907
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: The hemagglutinin fusion peptide (H1 subtype) at pH 7.4 PubMed: 20534508

Deposition date: 2010-04-29 Original release date: 2010-07-28

Authors: Lorieau, Justin; Louis, John; Bax, Ad

Citation: Lorieau, Justin; Louis, John; Bax, Ad. "The complete influenza hemagglutinin fusion domain adopts a tight helical hairpin arrangement at the lipid:water interface." Proc. Natl. Acad. Sci. U.S.A. 107, 11341-11346 (2010).

Assembly members:
HAfp, polymer, 30 residues, Formula weight is not available

Natural source: Common Name: Influenza virus type A Taxonomy ID: 11320 Superkingdom: Viruses Kingdom: not available Genus/species: Influenzavirus A Influenza virus type A

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

Entity Sequences (FASTA):
HAfp: GLFGAIAGFIEGGWTGMIDG WYGSGKKKKD

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
heteronucl_NOEs
- heteronuclear_noe_pH7.4
- heteronuclear_noe_pH4.0
heteronucl_T1_relaxation
- T1_pH7.4
- T1_pH4.0
heteronucl_T2_relaxation
- T2_pH7.4
- T2_pH4.0
H_exch_rates
- HX_pH7.4

Data type	Count
13C chemical shifts	76
15N chemical shifts	23
1H chemical shifts	147
heteronuclear NOE values	43
H exchange rates	22
T1 relaxation values	43
T2 relaxation values	43

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	HAfp	1

Entities:

Entity 1, HAfp 30 residues - Formula weight is not available

1	GLY	LEU	PHE	GLY	ALA	ILE	ALA	GLY	PHE	ILE
2	GLU	GLY	GLY	TRP	THR	GLY	MET	ILE	ASP	GLY
3	TRP	TYR	GLY	SER	GLY	LYS	LYS	LYS	LYS	ASP

Samples:

HAfp_H2O_1: HAfp, [U-13C; U-15N; U-2H], 0.6 – 0.8 mM; D2O, [U-2H], 7%; TRIS, [U-99% 2H], 25 mM; DPC, [U-99% 2H], 130 – 180 mM

HAfp_D2O_1: HAfp, [U-13C; U-15N], 0.6 – 0.8 mM; TRIS, [U-99% 2H], 25 mM; DPC, [U-99% 2H], 130 – 180 mM

HAfp_H2O_2: HAfp, [U-13C; U-15N], 0.6 – 0.8 mM; D2O, [U-2H], 7%; TRIS, [U-99% 2H], 25 mM; DPC, [U-99% 2H], 130 – 180 mM

HAfp_H2O_3: HAfp, [U-15N], 0.6 – 0.8 mM; D2O, [U-2H], 7%; TRIS, [U-99% 2H], 25 mM; DPC, [U-99% 2H], 130 – 180 mM

HAfp_D2O_2: HAfp, [U-15N], 0.6 – 0.8 mM; TRIS, [U-99% 2H], 25 mM; DPC, [U-99% 2H], 130 – 180 mM

pH_7.4: ionic strength: 0 M; pH: 7.4; pressure: 1 atm; temperature: 305 K

pH_4.0: ionic strength: 0 M; pH: 4.0; pressure: 1 atm; temperature: 305 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	HAfp_H2O_1	isotropic	pH_7.4
2D 1H-13C HSQC	HAfp_D2O_1	isotropic	pH_7.4
2D 1H-1H NOESY	HAfp_D2O_1	isotropic	pH_7.4
3D HNCO	HAfp_H2O_1	isotropic	pH_7.4
3D HNCA	HAfp_H2O_1	isotropic	pH_7.4
3D HN(CO)CA	HAfp_H2O_1	isotropic	pH_7.4
3D 1H-15N NOESY	HAfp_H2O_1	isotropic	pH_7.4
2D 1H-15N HSQC	HAfp_H2O_1	isotropic	pH_4.0
2D 1H-13C HSQC	HAfp_H2O_1	isotropic	pH_4.0
3D HN(CO)CA	HAfp_H2O_1	isotropic	pH_4.0

Software:

SPARKY v3.113, Goddard - chemical shift assignment, data analysis, peak picking

NMRPipe v5.0, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis, peak picking, processing

NMRDraw v5.0, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis, peak picking

ModelFree v4.2, Palmer - data analysis

PSVS v1.4, Bhattacharya and Montelione - data analysis

TALOS v1.2009.0721.18, Cornilescu, Delaglio and Bax - data analysis

X-PLOR NIH v2.24, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution

NMR spectrometers:

Bruker Avance 900 MHz
Bruker Avance 750 MHz
Bruker Avance 600 MHz
Bruker Avance 500 MHz

BMRB	26507
PDB	1RD8 1RU7 1RVX 1RVZ 2KXA 2WRG 2WRH 3GBN 3LZF 3R2X 4EEF 4F3Z 4GXU 4GXX 4JUG 4JUH 4JUJ 4PY8 5BNY 5BQY 5BQZ
DBJ	BAA00718 BAA00722 BAA01280 BAA02765 BAA02766
EMBL	CAA24272 CAA35094 CAA42444 CAA82950 CAA86560
GB	AAA16879 AAA16880 AAA19934 AAA43171 AAA43172
PIR	HMIV HMIV17 HMIV5 HMIVN1 HMIVSA
PRF	0707273A
REF	NP_040980 YP_163736
SP	A3DRP0 A4GBX7 A4GCH5 A4GCI6 A4GCJ7

Biological Magnetic Resonance Data Bank