TY - JOUR
T1 - Mixed guanine, adenine base quartets
T2 - possible roles of protons and metal ions in their stabilization
AU - Megger, Dominik A.
AU - Lax, Patrick M.
AU - Paauwe, Jeroen
AU - Fonseca Guerra, Célia
AU - Lippert, Bernhard
PY - 2018/1/1
Y1 - 2018/1/1
N2 - Structural variations of the well-known guanine quartet (G4) motif in nucleic acid structures, namely substitution of two guanine bases (G) by two adenine (A) nucleobases in mutual trans positions, are discussed and studied by density functional theory (DFT) methods. This work was initiated by three findings, namely (1) that GA mismatches are compatible with complementary pairing patterns in duplex-DNA structures and can, in principle, be extended to quartet structures, (2) that GA pairs can come in several variations, including with a N1 protonated adeninium moiety (AH), and (3) that cross-linking of the major donor sites of purine nucleobases (N1 and N7) by transition metal ions of linear coordination geometries produces planar purine quartets, as demonstrated by some of us in the past. Here, possible structures of mixed AGAG quartets both in the presence of protons and alkali metal ions are discussed, and in particular, the existence of a putative four-purine, two-metal motif.
AB - Structural variations of the well-known guanine quartet (G4) motif in nucleic acid structures, namely substitution of two guanine bases (G) by two adenine (A) nucleobases in mutual trans positions, are discussed and studied by density functional theory (DFT) methods. This work was initiated by three findings, namely (1) that GA mismatches are compatible with complementary pairing patterns in duplex-DNA structures and can, in principle, be extended to quartet structures, (2) that GA pairs can come in several variations, including with a N1 protonated adeninium moiety (AH), and (3) that cross-linking of the major donor sites of purine nucleobases (N1 and N7) by transition metal ions of linear coordination geometries produces planar purine quartets, as demonstrated by some of us in the past. Here, possible structures of mixed AGAG quartets both in the presence of protons and alkali metal ions are discussed, and in particular, the existence of a putative four-purine, two-metal motif.
KW - Alkali metal ions
KW - DFT calculations
KW - Guanine quartets
KW - Mixed adenine
KW - Protonated adenine
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U2 - 10.1007/s00775-017-1507-7
DO - 10.1007/s00775-017-1507-7
M3 - Article
AN - SCOPUS:85037353537
VL - 23
SP - 41
EP - 49
JO - Journal of Biological Inorganic Chemistry - JBIC
JF - Journal of Biological Inorganic Chemistry - JBIC
SN - 0949-8257
IS - 1
ER -