NMR studies and semi-empirical energy calculations for cyclic ADP-ribose

Trevor Rutherford, John Wilkie, CQ Vu, Klaus Schnackerz, MK Jacobson, David Gani

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4 Citations (Scopus)


A possible pH-dependent conformational switch was investigated for cyclic ADP-ribose. NMR signals for the exchangeable protons were observed in H2O at low temperature, but there was no direct evidence for the protonation of N-3 at neutral pH that has previously been postulated. MNDO calculations indicated that pH dependent 31P chemical shift changes are attributable to protonation of the phosphate adjacent to the N-1 of adenine, and not due to trans-annular hydrogen bonding with a protonated N-3.
Original languageEnglish
Pages (from-to)1485-1495
Number of pages11
JournalNucleosides Nucleotides & Nucleic Acids
Issue number8
Early online date1 Jan 2001
Publication statusPublished - 1 Jan 2001


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