Procedures are proposed for the naming of individual atoms, N, P, O, etc., in phosphate esters, amidates, thiophosphates, polyphosphates, their mimics, and analogues of transition states for enzyme-catalysed phosphoryl transfer reactions. Their purpose is to enable scientists in very different fields, e.g. biochemistry, biophysics, chemistry, computational chemistry, crystallography, molecular biology, NMR, etc. to share standard protocols for the labelling of individual atoms in complex molecules. This will facilitate clear and unambiguous descriptions of structural results and scientific intercommunication concerning them. At the present time, perusal of the Protein Data Bank (PDB) and other sources shows that there is a limited degree of commonality in nomenclature but a large measure of irregularity in more complex structures. There appears to be no common ground with nomenclature used in computational work or in NMR. The recommendations described herein adhere to established practice as closely as possible, in particular to IUPAC and IUBMB recommendations and to “best practice” in the PDB, especially to its atom labelling of amino acids, and particularly to Cahn-Ingold-Prelog rules for stereochemical nomenclature. They are designed to work in complex enzyme sites for binding phosphates but also to have utility for non-enzymatic systems. Above all, the recommendations are designed to be clear to assimilate and convenient to use.
How to Name Atoms in Phosphates, Polyphosphates, their Analogues, and Transition State Analogues for Enzyme-catalysed Phosphoryl Transfer Reactions
Public review ended 30 June 2016
IUPAC Recommendations published in PAC May 2017, 89(5), pp. 653-675; doi:10.1515/pac-2016-0202