5MVB

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

Summary for 5MVB

• Entry DOI: 10.2210/pdb5mvb/pdb
• NMR Information: BMRB: 34086
• Descriptor: DNA (26-MER), POTASSIUM ION, bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii) (3 entities in total)
• Functional Keywords: g-quadruplex hybrid, 2 auoxo6, dna
• Biological source: Homo sapiens
• Total number of polymer chains: 1
• Total formula weight: 9072.87

Authors

Wirmer-Bartoschek, J.,Jonker, H.R.A.,Bendel, L.E.,Gruen, T.,Bazzicalupi, C.,Messori, L.,Gratteri, P.,Schwalbe, H. (deposition date: 2017-01-16, release date: 2017-05-31, Last modification date: 2024-06-19)

Primary citation

Wirmer-Bartoschek, J.,Bendel, L.E.,Jonker, H.R.A.,Grun, J.T.,Papi, F.,Bazzicalupi, C.,Messori, L.,Gratteri, P.,Schwalbe, H.
Solution NMR Structure of a Ligand/Hybrid-2-G-Quadruplex Complex Reveals Rearrangements that Affect Ligand Binding.
Angew. Chem. Int. Ed. Engl., 56:7102-7106, 2017

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.

PubMed: 28524432
DOI: 10.1002/anie.201702135

Experimental method

SOLUTION NMR