In the past decade, metallo-β-lactamases, represented by New Delhi metallo-β-lactamases (NDM-1), have been widely spread around the world, threatening public health and safety. Especially in recent years, the emergence of mutants of these enzymes has caused more complex and difficult challenges to human health. At present, there is still a lack of effective treatment drugs and means. The key to solve this problem is to develop effective broad-spectrum inhibitors of the enzyme. Therefore, we review the three-dimensional structure analysis of NDM-1 and its related inhibitor complexes, to give some inspiration and to help relevant researchers from the perspective of biological mechanism research.