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
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Title: Solution NMR structure of the influenza A virus S31N mutant (19-49) in presence of drug M2WJ332 PubMed: 23302696
Deposition date: 2012-09-10 Original release date: 2013-01-07
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
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 114 |
| 15N chemical shifts | 30 |
| 1H chemical shifts | 233 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | influenza A virus S31N mutant (19-49), 1 | 1 |
| 2 | influenza A virus S31N mutant (19-49), 2 | 1 |
| 3 | influenza A virus S31N mutant (19-49), 3 | 1 |
| 4 | influenza A virus S31N mutant (19-49), 4 | 1 |
| 5 | (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium | 2 |
Entities:
Entity 1, influenza A virus S31N mutant (19-49), 1 31 residues - 3497.151 Da.
| 1 | SER | ASN | ASP | SER | SER | ASP | PRO | LEU | VAL | VAL | ||||
| 2 | ALA | ALA | ASN | ILE | ILE | GLY | ILE | LEU | HIS | LEU | ||||
| 3 | ILE | LEU | TRP | ILE | LEU | ASP | ARG | LEU | PHE | PHE | ||||
| 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:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_2 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_3 | isotropic | sample_conditions_1 |
| 3D HN(CA)CB | sample_3 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_3 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_5 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_6 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_4 | isotropic | sample_conditions_1 |
| 3D CCH_TOCSY | sample_2 | isotropic | sample_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 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts