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

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

doi:10.1081/NCN-100105243

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

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

Chemistry

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4 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	1485-1495
Number of pages	11
Journal	Nucleosides Nucleotides & Nucleic Acids
Volume	20
Issue number	8
Early online date	1 Jan 2001
DOIs	https://doi.org/10.1081/NCN-100105243
Publication status	Published - 1 Jan 2001

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abstract = "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.",

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AU - Rutherford, Trevor

AU - Wilkie, John

AU - Vu, CQ

AU - Schnackerz, Klaus

AU - Jacobson, MK

AU - Gani, David

PY - 2001/1/1

Y1 - 2001/1/1

N2 - 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.

AB - 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.

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JO - Nucleosides Nucleotides & Nucleic Acids

JF - Nucleosides Nucleotides & Nucleic Acids

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ER -

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

Abstract

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