Nitrogenase is a MgATP-dependent enzyme which reduce N_2 into NH_3 at ambient temperature and pressure with the concomitant reduction of 2H^+ to H_2. Compared to the Haber process that converts dintrogen at high pressure and temperature, biologaical nitrogen fixation occurs at 1 atm and room temperature. Despite the vigorous research on nitrogenase, the mechanistic understanding of this enzyme is still very limited. In this article, we review this enzyme, particularly on structural, theoretical and spectroscopic aspects. In addition, to understand the mechanistic step of nitrogen fixation carried by the enzyme, much effort has been made on synthetic metal complexes that either bind or activate small molecules relevant to nitrogen fixation. We also describe some examples here.