BMRB Entry 25234

Name: NOE-based model of the influenza A virus M2 (19-49) bound to drug 11
Published: 2014-12-22

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PDB ID: 2muw
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25234
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

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

Deposition date:

2014-09-18

Original release date:

2014-12-22

Authors:

Wu, Yibing; Wang, Jun; DeGrado, William

Citation:

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).
PubMed: 25470189

Assembly members:

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:

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

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: SNDSSDPLVVAASIIGILHL ILWILDRLFFK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	7

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1_1	1
2	entity_1_2	1
3	entity_1_3	1
4	entity_1_4	1
5	(3R,5R,7R)-N-{[(2S,5S)-5-bromotetrahydrothiophen-2-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-amine	2

Entities:

Entity 1, entity_1_1 31 residues - 3470.125 Da.

1

SER

ASN

ASP

SER

ASP

PRO

LEU

VAL

2

ALA

SER

ILE

GLY

ILE

LEU

HIS

LEU

3

ILE

LEU

TRP

ILE

LEU

ASP

ARG

LEU

PHE

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:

Name	Sample	Sample state	Sample conditions
2D 1H-13C NOESY	sample_1	isotropic	sample_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