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Noncovalent Interactions in Protein-Ti Binding: Titan Bonds at Work
1Universitat de les Illes Balears , Ctra. de Valldemossa, km. 7.5, 07122, Palma de Mallorca, Islas Baleares, Spain.
Abstract:
The titan bond (TnB) corresponds to a noncovalent force involving electrophilic regions (also known as σ-holes) on elements of group 4 (Ti, Zr, and Hf) and nucleophiles. Herein, we report for the first time experimental (Metal Protein Data Bank analysis) and theoretical (PBE0-D4/def2-TZVP level of theory) evidence of TnBs involving Ti(IV) and (i) O/S donor amino acids (TYR, SER, ASP, and CYS) and (ii) solvent molecules. Our findings might be important in the field of drug design and for retrospectively understanding the protein binding mechanisms of Ti.
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