Molecular structures for parallel DNA and RNA double helices with Hoog
steen pairing are proposed for the first time. The DNA helices have su
gars in the C2'-endo region and the phosphodiester conformations are (
trans, gauche(-)), and the RNA helices have sugars in the C3'-endo reg
ion and the phosphodiester conformations are (gauche(-), gauche(-)). A
pseudorotational symmetry relates the two parallel strands of DNA hel
ices and a screw symmetry relates the two strands of RNA helices, whic
h have an associated tilt of the bases. The conformational space of pa
rallel helices with Hoogsteen base pairing, unlike the Watson-Crick du
plex, is highly restricted due to the unique positioning of the symmet
ry axis in the former case. The features of the parallel double helix
with Hoogsteen pairing are compared with the Watson-Crick duplex and t
he corresponding triple helix. (C) 1994 John Wiley & Sons, Inc.