BMRB Entry 18633

Name: solution structure of small molecule-influenza RNA complex, Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Published: 2013-02-14

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PDB ID: 2lwk
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR18633
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: solution structure of small molecule-influenza RNA complex, Seattle Structural Genomics Center for Infectious Disease (SSGCID) PubMed: 24247110

Deposition date: 2012-08-01 Original release date: 2013-02-14

Authors: Lee, M.; Varani, G.; Choi, B.; Pellecchia, M.

Citation: Lee, Mi-Kyung; Bottini, Angel; Kim, Meehyein; Bardaro, Michael; Zhang, Ziming; Pellecchia, Maurizio; Choi, Byong-Seok; Varani, Gabriele. "A novel small-molecule binds to the influenza A virus RNA promoter and inhibits viral replication." Chem. Commun. (Camb.) 50, 368-370 (2014).

Assembly members:
influenza_A_virus_RNA_promoter, polymer, 32 residues, 10258.172 Da.
6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine, non-polymer, 289.333 Da.

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

Experimental source: Production method: enzymatic semisynthesis

Entity Sequences (FASTA):
influenza_A_virus_RNA_promoter: GAGUAGAAACAAGGCUUCGG CCUGCUUUUGCU

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	186

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	influenza A virus RNA promoter	1
2	6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine	2

Entities:

Entity 1, influenza A virus RNA promoter 32 residues - 10258.172 Da.

1

G

A

G

U

A

G

A

C

2

A

G

C

U

C

G

3

C

U

G

C

U

G

4

C

U

Entity 2, 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine - C14 H19 N5 O2 - 289.333 Da.

1

0EC

Samples:

sample_1: influenza A virus RNA promoter 1 mM; sodium chloride 50 mM; phosphate buffer 20 mM; D2O 10%; H2O 90%

sample_2: influenza A virus RNA promoter 1 mM; sodium chloride 50 mM; phosphate buffer 20 mM; D2O 100%

sample_conditions_1: ionic strength: 50 mM; pH: 6.0; pressure: 1 atm; temperature: 283 K

Experiments:

Name	Sample	Sample state	Sample conditions
H2O NOESY	sample_1	isotropic	sample_conditions_1
D2O NOESY	sample_2	isotropic	sample_conditions_1

Software:

X-PLOR NIH, Brunger - refinement

NMR spectrometers:

Bruker DRX 500 MHz
Bruker DRX 600 MHz