BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 18706

Title: Solution NMR structure of the influenza A virus S31N mutant (19-49) in presence of drug M2WJ332   PubMed: 23302696

Authors: Wu, Yibing; Wang, Jun; DeGrado, William

Citation: Wang, Jun; Wu, Yibing; Ma, Chunlong; Fiorin, Giacomo; Wang, Jizhou; Pinto, Lawrence; Lamb, Robert; Klein, Michael; Degrado, William. "Structure and inhibition of the drug-resistant S31N mutant of the M2 ion channel of influenza A virus."  Proc. Natl. Acad. Sci. U.S.A. 110, 1315-1320 (2013).

Assembly members:
entity_1, polymer, 31 residues, 3497.151 Da.
(3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium, non-polymer, 315.453 Da.

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

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

Entity Sequences (FASTA):
entity_1: SNDSSDPLVVAANIIGILHL ILWILDRLFFK

Data sets:
Data typeCount
13C chemical shifts114
15N chemical shifts30
1H chemical shifts233

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1influenza A virus S31N mutant (19-49), 11
2influenza A virus S31N mutant (19-49), 21
3influenza A virus S31N mutant (19-49), 31
4influenza A virus S31N mutant (19-49), 41
5(3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium2

Entities:

Entity 1, influenza A virus S31N mutant (19-49), 1 31 residues - 3497.151 Da.

1   SERASNASPSERSERASPPROLEUVALVAL
2   ALAALAASNILEILEGLYILELEUHISLEU
3   ILELEUTRPILELEUASPARGLEUPHEPHE
4   LYS

Entity 2, (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium - C18 H23 N2 O S - 315.453 Da.

1   A2Y

Samples:

sample_1: S31N, [U-100% 15N], 2 mM; H2O 90%; D2O 10%

sample_2: S31N, [U-100% 13C; U-100% 15N], 2 mM; H2O 90%; D2O 10%

sample_3: S31N, [U-100% 13C; U-100% 15N; U-80% 2H], 2 mM; H2O 90%; D2O 10%

sample_4: S31N, [U-10% 13C; U-100% 15N], 2 mM; H2O 90%; D2O 10%

sample_5: S31N, mixature of 50% 13C15N and 50% 12C14N, 2 mM; H2O 90%; D2O 10%

sample_6: entity_1, 13C15N of V27A30N31I33G34, 2 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.05 M; pH: 6.8; pressure: 1 atm; temperature: 313 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HNCAsample_3isotropicsample_conditions_1
3D HN(CA)CBsample_3isotropicsample_conditions_1
3D 1H-15N NOESYsample_3isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1
3D 1H-13C NOESYsample_5isotropicsample_conditions_1
3D 1H-13C NOESYsample_6isotropicsample_conditions_1
2D 1H-13C HSQCsample_4isotropicsample_conditions_1
3D CCH_TOCSYsample_2isotropicsample_conditions_1

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

XEASY, Bartels et al. - chemical shift assignment, peak picking

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

NMR spectrometers:

  • Bruker Avance 900 MHz
  • Bruker Avance 800 MHz

Related Database Links:

BMRB 25233
PDB
DBJ BAF57530 BAF57560 BAF57568 BAF57572 BAF57576
GB AAO46704 AAY98109 AAY98219 AAZ38475 AAZ38596
SP A4U6V3 P0C5T4