BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 25234

Title: NOE-based model of the influenza A virus M2 (19-49) bound to drug 11   PubMed: 25470189

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

Citation: Wu, Yibing; Canturk, Belgin; Jo, Hyunil; Ma, Chunlong; Gianti, Eleonora; Fiorin, Giacomo; Pinto, Lawrence; Lamb, Robert; Klein, Michael; Wang, Jun; DeGrado, William. "Flipping in the Pore: Discovery of Dual Inhibitors that Bind in Different Orientations to the Wild-Type versus the Amantadine-Resistant S31N Mutant of the Influenza A Virus M2 Proton Channel"  J. Am. Chem. Soc. 136, 17987-17995 (2014).

Assembly members:
entity_1, polymer, 31 residues, 3470.125 Da.
(3R,5R,7R)-N-{[(2S,5S)-5-bromotetrahydrothiophen-2-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-amine, non-polymer, 330.327 Da.

Natural source:   Common Name: Influenza A   Taxonomy ID: 382835   Superkingdom: Viruses   Kingdom: not available   Genus/species: Influenzavirus A Influenza A Virus

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: SNDSSDPLVVAASIIGILHL ILWILDRLFFK

Data sets:
Data typeCount
13C chemical shifts7

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_1_11
2entity_1_21
3entity_1_31
4entity_1_41
5(3R,5R,7R)-N-{[(2S,5S)-5-bromotetrahydrothiophen-2-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-amine2

Entities:

Entity 1, entity_1_1 31 residues - 3470.125 Da.

1   SERASNASPSERSERASPPROLEUVALVAL
2   ALAALASERILEILEGLYILELEUHISLEU
3   ILELEUTRPILELEUASPARGLEUPHEPHE
4   LYS

Entity 2, (3R,5R,7R)-N-{[(2S,5S)-5-bromotetrahydrothiophen-2-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-amine - C15 H24 Br N S - 330.327 Da.

1   3LW

Samples:

sample_1: entity_1, VASIGH labeling, 2 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 0.1 M; pH: 7.5; pressure: 1 atm; temperature: 313 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C NOESYsample_1isotropicsample_conditions_1

Software:

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

X-PLOR_NIH, Schwieters, Kuszewski, Tjandra and Clore - structure solution

NMR spectrometers:

  • Bruker Avance 900 MHz
  • Bruker Avance 800 MHz

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