BMRB Entry 18706

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18706
MolProbity Validation Chart

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Title:
Solution NMR structure of the influenza A virus S31N mutant (19-49) in presence of drug M2WJ332
Deposition date:
2012-09-10
Original release date:
2013-01-07
Authors:
Wu, Yibing; Wang, Jun; DeGrado, William
Citation:

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).
PubMed: 23302696

Assembly members:

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:

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

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: BL21

Entity Sequences (FASTA):

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
AlphaFold A4U6V3 P0C5T4

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks