2LWK

Solution structure of small molecule-influenza RNA complex

Experimental Data Snapshot

  • Method: SOLUTION NMR
  • Conformers Calculated: 100 
  • Conformers Submitted: 16 
  • Selection Criteria: structures with the lowest energy 

wwPDB Validation   3D Report Full Report


This is version 1.3 of the entry. See complete history. 


Literature

A novel small-molecule binds to the influenza A virus RNA promoter and inhibits viral replication.

Lee, M.K., Bottini, A., Kim, M., Bardaro, M.F., Zhang, Z., Pellecchia, M., Choi, B.S., Varani, G.

(2014) Chem Commun (Camb) 50: 368-370

  • DOI: https://doi.org/10.1039/c3cc46973e
  • Primary Citation of Related Structures:  
    2LWK

  • PubMed Abstract: 

    Through screening by NMR spectroscopy, we discovered a novel scaffold (DPQ: 6,7-dimethoxy-2-(1-piperazinyl)-4-quinazolinamine) that binds specifically to the influenza A virus RNA promoter. The solution structure of the RNA-DPQ complex reported here demonstrates that the internal loop is the binding site of DPQ. The scaffold exhibits antiviral activity against influenza viruses.

    • Organizational Affiliation: 

    Department of Chemistry, University of Washington, Box 351700, Seattle, WA 98195, USA. varani@chem.washington.edu.


Macromolecules
Find similar nucleic acids by: 
(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains LengthOrganismImage
RNA (32-MER)32N/A
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
0EC
Query on 0EC
Download Ideal Coordinates CCD File 
B [auth A]6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine
C14 H19 N5 O2
APKHJGDGWQDBGM-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: SOLUTION NMR
  • Conformers Calculated: 100 
  • Conformers Submitted: 16 
  • Selection Criteria: structures with the lowest energy 

Structure Validation

View Full Validation Report



View more in-depth experimental data
Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2012-08-29
    Type: Initial release
  • Version 1.1: 2013-09-18
    Changes: Structure summary
  • Version 1.2: 2014-10-15
    Changes: Database references
  • Version 1.3: 2023-06-14
    Changes: Data collection, Database references, Derived calculations, Other