Journal
NUCLEOSIDES NUCLEOTIDES & NUCLEIC ACIDS
Volume 39, Issue 1-3, Pages 322-341Publisher
TAYLOR & FRANCIS INC
DOI: 10.1080/15257770.2019.1658115
Keywords
Nucleoside; nucleotide; G protein-coupled receptor; enzyme; transporter
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Funding
- Intramural Research Program of the NIH, National Institute of Diabetes and Digestive and Kidney Diseases [ZIA DK31117]
- NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASES [ZIADK031126] Funding Source: NIH RePORTER
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The ribose of protein-bound nucleosides and nucleotides displays preferred conformations (usually either North or South), which can be exploited to design enhanced analogs having chemically fixed conformations. We introduce a computational protocol for assembling data from the protein database (PDB) on the ribose and ribose-like conformation of small molecule ligands when complexed with purinergic signaling proteins (including receptors, enzymes and transporters, and related intracellular pathways). Some targets prefer exclusively North (adenosine and P2Y(1) receptors, CD73, adenosine kinase ATP/ADP-binding site, adenosine deaminase), others prefer South (P2Y(12) receptor, E-NTPDase2) or East (adenosine kinase substrates), while others (P2XRs) allow various conformations.
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