Structure Determination of an AgI-Mediated Cytosine–Cytosine Base Pair within DNA Duplex in Solution with1H/15N/109Ag NMR Spectroscopy

Takenori Dairaku, Kyoko Furuita, Hajime Sato, Jakub Šebera, Katsuyuki Nakashima, Jiro Kondo, Daichi Yamanaka, Yoshinori Kondo, Itaru Okamoto, Akira Ono, Vladimír Sychrovský, Chojiro Kojima, Yoshiyuki Tanaka

Research output: Contribution to journalArticlepeer-review

37 Citations (Scopus)


The structure of an AgI-mediated cytosine–cytosine base pair, C–AgI–C, was determined with NMR spectroscopy in solution. The observation of 1-bond15N-109Ag J-coupling (1J(15N,109Ag): 83 and 84 Hz) recorded within the C–AgI–C base pair evidenced the N3–AgI–N3 linkage in C–AgI–C. The triplet resonances of the N4 atoms in C–AgI–C demonstrated that each exocyclic N4 atom exists as an amino group (−NH2), and any isomerization and/or N4–AgIbonding can be excluded. The 3D structure of AgI–DNA complex determined with NOEs was classified as a B-form conformation with a notable propeller twist of C–AgI–C (−18.3±3.0°). The109Ag NMR chemical shift of C-AgI-C was recorded for cytidine/AgIcomplex (δ(109Ag): 442 ppm) to completed full NMR characterization of the metal linkage. The structural interpretation of NMR data with quantum mechanical calculations corroborated the structure of the C–AgI–C base pair.

Original languageEnglish
Pages (from-to)13028-13031
Number of pages4
JournalChemistry - A European Journal
Issue number37
Publication statusPublished - 2016 Sep 5


  • DNA
  • NMR spectroscopy
  • bioinorganic chemistry
  • metallo-base-pair
  • silver

ASJC Scopus subject areas

  • Catalysis
  • Organic Chemistry


Dive into the research topics of 'Structure Determination of an Ag<sup>I</sup>-Mediated Cytosine–Cytosine Base Pair within DNA Duplex in Solution with<sup>1</sup>H/<sup>15</sup>N/<sup>109</sup>Ag NMR Spectroscopy'. Together they form a unique fingerprint.

Cite this