Herein, we report a general strategy based on host-guest interactions to fabricate atomically dispersed biomimetic catalysts, which were evaluated by diboration of phenylacetylene. The structure and function of these mimics are quite similar to those of enzymes, namely, the atomically dispersed metal serves as an active site, the external macromolecular structure plays a role as an enzyme catalytic pocket to stabilize the reaction intermediates and the interactions between the intermediates and functional groups near to the active site can reduce the reaction activation energy.