Chemistry Letters, Vol.38, No.10, 958-959, 2009
Theoretical Study of the Iron Sulfur Cluster-free Hydrogenase (Hmd): What is the Active Center of Hmd?
The DFT computational geometry and CO stretching frequency of the active center of iron sulfur cluster free hydrogenase (Hmd) indicate that the active site contains low-spin Fe(II) center coordinated with two COs, cysteine, either acylpyridone and water or acylpyridinol and hydroxide.