Title

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.

Publication Date

7-18-2011

Journal Title

Inorganic Chemistry

Publisher

American Chemical Society

Digital Object Identifier (DOI)

10.1021/ic200446c

Document Type

Article