Geometric and Electrostatic Study of the [4Fe-4S] Cluster of Adenosine-5′-Phosphosulfate Reductase from Broken Symmetry Density Functional Calculations and Extended X-ray Absorption Fine Structure Spectroscopy.
Abstract
Synopsis
Adenosine-5′-phosphosulfate reductase (APSR) catalyzes the reduction of adenosine-5′-phosphosulfate(APS) to sulfite. APSR coordinates to a [4Fe-4S] cluster via a conserved CC-X∼80-CXXC motif. While thecluster is essential for catalysis, its exact role remains unknown. In our study, we combine EXAFS analyses with DFT calculations to characterize the geometric and electronic structure of the [4Fe-4S] cluster in APSR at high resolution.
Department
Chemistry
Publication Date
7-18-2011
Journal Title
Inorganic Chemistry
Publisher
American Chemical Society
Digital Object Identifier (DOI)
10.1021/ic200446c
Document Type
Article
Recommended Citation
Devayani P. Bhave, Wen-Ge Han, Samuel Pazicni, James E. Penner-Hahn, Kate S. Carroll, and Louis Noodleman. Geometric and Electrostatic Study of the [4Fe-4S] Cluster of Adenosine-5′-Phosphosulfate Reductase from Broken Symmetry Density Functional Calculations and Extended X-ray Absorption Fine Structure Spectroscopy. Inorganic Chemistry 2011 50 (14), 6610-6625. DOI: 10.1021/ic200446c