Supramolecular interaction of inositol phosphates with Cu(<scp>ii</scp>): comparative study of InsP6–InsP3

Supramolecular macrocyclic forces have been used to trap phytate, myo‐inositol‐1,2,3,4,5,6‐hexakisphosphate, a key bioanion with multiple roles in metabolic processes. Due to the complex chemistry of six multivalent phosphates surrounding the small, cyclic inositol framework, crystallographic information of simple phytate salts has been elusive. This report represents a combined crystallographic, theoretical, and solution binding investigation of a supramolecular macrocyclic complex of phytate. Together the results provide significant insight to phytate’s intramolecular and intermolecular interactions at the microenvironment level. The macrocycle‐phytate aggregates consist of phytate anionic pairs, each partly sandwiched by two 24‐membered, amide/amine‐based cationic macrocycles. The phytate ion pairs hold the tetramer macrocyclic array together by six strong intermolecular hydrogen bonds. Both phytates crystallize in 1a5e phosphate conformations (one axial (P2) and five equatorial phosphates). Solution NMR binding studies in 1:1 DMSO‐d6:D2O indicate 2:1 macrocycle:phytate associations, suggesting that the sandwich‐like nature of the complex holds together in solution. DFT studies indicate the likely occurrence of dynamic intramolecular interchange of phosphate protons, as well as important roles for the axial (P2) phosphate in both intramolecular and intermolecular hydrogen bonding interactions.

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Structural Insight on Supramolecular Polyion Salts: Inositol Hexaphosphate Enclosed in Cationic Macrocyclic Clusters

Pramanik

Steinert

Mitchell-Koch

et al. 2023

Chemistry A European J

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Supramolecular interaction of inositol phosphates with Cu(ii): comparative study of InsP₆–InsP₃

Abstract: myo-inositol phosphates are an important group of biomolecules that are present in all eukaryotic cells. The most abundant member of this family in nature is InsP6 (H12L1), which interacts strongly...

Cited by 1 publication

References 57 publications

Structural Insight on Supramolecular Polyion Salts: Inositol Hexaphosphate Enclosed in Cationic Macrocyclic Clusters

Structural Insight on Supramolecular Polyion Salts: Inositol Hexaphosphate Enclosed in Cationic Macrocyclic Clusters

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Supramolecular interaction of inositol phosphates with Cu(ii): comparative study of InsP6–InsP3

Abstract: myo-inositol phosphates are an important group of biomolecules that are present in all eukaryotic cells. The most abundant member of this family in nature is InsP6 (H12L1), which interacts strongly...

Cited by 1 publication

References 57 publications

Structural Insight on Supramolecular Polyion Salts: Inositol Hexaphosphate Enclosed in Cationic Macrocyclic Clusters

Structural Insight on Supramolecular Polyion Salts: Inositol Hexaphosphate Enclosed in Cationic Macrocyclic Clusters

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Product

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Supramolecular interaction of inositol phosphates with Cu(ii): comparative study of InsP₆–InsP₃