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Updated: Jul 12, 2025

Native Cell Membrane Nanoparticles System for Membrane Protein-Protein Interaction Analysis
Published on: July 16, 2020
Biological noncovalent N/O⋯V interactions: insights from theory and protein data bank analyses
Sergi Burguera1, Antonio Frontera1, Antonio Bauzá1
1Department of Chemistry, Universitat de les Illes Balears, Ctra. de Valldemossa km. 7.5, 07122, Palma de Mallorca, Islas Baleares, Spain. antonio.bauza@uib.es.
Abstract:
Computations at the PBE0-D3/def2-TZVP level of theory in conjunction with a Protein Data Bank (PDB) survey have provided first time evidence of favorable noncovalent interactions between ADP metavanadate (VO4) and ADP orthovanadate (VO5) and electron rich atoms. These involve a σ-hole present in the V atom and the lone pairs belonging to (i) protein residues (e.g., serine (SER), glutamate (GLU) or histidine (HIS)), (ii) backbone carbonyl groups and (iii) water molecules. A computational study has been carried out to rationalize the physical nature and directionality of the interaction in addition to its plausible biological role. The results reported herein are expected to have an impact in the fields of medicinal chemistry, bioinorganic chemistry and chemical biology.
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