As a result of elusive structure-function relationship, conventional nanocatalysts all the time yield restricted catalytic exercise and selectivity, making them virtually troublesome to switch the pure enzymes in huge industrial and biomedical purposes. To this finish, single-atom catalysts (SACs), outlined because the catalysts containing atomically dispersed energetic websites on help materials, strikingly present utmost atomic utilization, and drastically increase the catalytic performances to functionally mimic and even outperform pure enzymes. The molecular traits of SACs (e.g., distinctive metal-support interactions and exactly positioned steel websites), particularly single-atom iron catalysts (Fe-SACs) which have the same catalytic construction to the catalytically energetic heart of metalloprotease, allow the correct identification of energetic facilities in catalytic reactions, which afford an ample alternative for unraveling the structure-function relationship of Fe-SACs. This overview begins by providing an summary of latest advances of help supplies for anchoring atomic dispersion of Fe. We spotlight the structural designability of help supplies as two sides of the identical coin. Furthermore, purposes described right here illustrate the utility of Fe-SACs in a broad scope of industrially and biologically necessary reactions. Finally, we outlook the key challenges and alternatives remaining for a profitable marriage of single Fe atom and catalysts.