2RVP: Solution Structure Of Dna Containing Metallo-base-pair

The structure of an Ag(I) -mediated cytosine-cytosine base pair, C-Ag(I) -C, was determined with NMR spectroscopy in solution. The observation of 1-bond (15) N-(109) Ag J-coupling ((1) J((15) N,(109) Ag): 83 and 84 Hz) recorded within the C-Ag(I) -C base pair evidenced the N3-Ag(I) -N3 linkage in C-Ag(I) -C. The triplet resonances of the N4 atoms in C-Ag(I) -C demonstrated that each exocyclic N4 atom exists as an amino group (-NH2 ), and any isomerization and/or N4-Ag(I) bonding can be excluded. The 3D structure of Ag(I) -DNA complex determined with NOEs was classified as a B-form conformation with a notable propeller twist of C-Ag(I) -C (-18.3+/-3.0 degrees ). The (109) Ag NMR chemical shift of C-Ag(I) -C was recorded for cytidine/Ag(I) complex (delta((109) Ag): 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-Ag(I) -C base pair.
PDB ID: 2RVPDownload
MMDB ID: 142544
PDB Deposition Date: 2016/3/22
Updated in MMDB: 2016/09
Experimental Method:
solution nmr
Source Organism:
Biological Unit for 2RVP: dimeric; determined by author
Molecular Components in 2RVP
Label Count Molecule
Nucleotides(2 molecules)
DNA (5'-d(*tp*ap*ap*tp*ap*tp*ap*cp*tp*tp*ap*ap*tp*tp*a)- 3')
Molecule annotation
DNA (5'-d(*tp*ap*ap*tp*tp*ap*ap*cp*tp*ap*tp*ap*tp*tp*a)- 3')
Molecule annotation
Chemical (1 molecule)
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