5MVB

Solution structure of a human G-Quadruplex hybrid-2 form in complex with a Gold-ligand.


Experimental Data Snapshot

  • Method: SOLUTION NMR
  • Conformers Calculated: 200 
  • Conformers Submitted: 10 
  • Selection Criteria: structures with the lowest energy 

wwPDB Validation   3D Report Full Report


This is version 1.4 of the entry. See complete history


Literature

Solution NMR Structure of a Ligand/Hybrid-2-G-Quadruplex Complex Reveals Rearrangements that Affect Ligand Binding.

Wirmer-Bartoschek, J.Bendel, L.E.Jonker, H.R.A.Grun, J.T.Papi, F.Bazzicalupi, C.Messori, L.Gratteri, P.Schwalbe, H.

(2017) Angew Chem Int Ed Engl 56: 7102-7106

  • DOI: https://doi.org/10.1002/anie.201702135
  • Primary Citation of Related Structures:  
    5MVB

  • PubMed Abstract: 

    Telomeric G-quadruplexes have recently emerged as drug targets in cancer research. Herein, we present the first NMR structure of a telomeric DNA G-quadruplex that adopts the biologically relevant hybrid-2 conformation in a ligand-bound state. We solved the complex with a metalorganic gold(III) ligand that stabilizes G-quadruplexes. Analysis of the free and bound structures reveals structural changes in the capping region of the G-quadruplex. The ligand is sandwiched between one terminal G-tetrad and a flanking nucleotide. This complex structure involves a major structural rearrangement compared to the free G-quadruplex structure as observed for other G-quadruplexes in different conformations, invalidating simple docking approaches to ligand-G-quadruplex structure determination.


  • Organizational Affiliation

    Institute for Organic Chemistry and Chemical Biology, Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt/Main, Max-von-Laue-Strasse 7, 60439, Frankfurt, Germany.


Macromolecules
Find similar nucleic acids by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains LengthOrganismImage
DNA (26-MER)26Homo sapiens
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
AUZ
Query on AUZ

Download Ideal Coordinates CCD File 
D [auth A]bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii)
C24 H24 Au2 N4 O2
GICNHPJNXLRXOX-UHFFFAOYSA-N
K
Query on K

Download Ideal Coordinates CCD File 
B [auth A],
C [auth A]
POTASSIUM ION
K
NPYPAHLBTDXSSS-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: SOLUTION NMR
  • Conformers Calculated: 200 
  • Conformers Submitted: 10 
  • Selection Criteria: structures with the lowest energy 

Structure Validation

View Full Validation Report



Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
Land HessenGermanyLOEWE SynChemBio

Revision History  (Full details and data files)

  • Version 1.0: 2017-05-31
    Type: Initial release
  • Version 1.1: 2017-06-14
    Changes: Database references
  • Version 1.2: 2018-01-17
    Changes: Structure summary
  • Version 1.3: 2019-05-08
    Changes: Data collection
  • Version 1.4: 2023-06-14
    Changes: Data collection, Database references, Derived calculations, Other