Simulation of additional iron binding sites in hemoglobin by XANES spectroscopy (ФизикА.СПб)

Abstract

A method for determining the local environment of additional Fe-binding centers in hemoglobin based on a theoretical analysis of experimental X-ray absorption spectra is proposed. Theoretical X-ray absorption Fe K-edge spectra are calculated for structural models of supposed additional binding sites and heme. Based on a linear combination of theoretical spectra, it was found that in treated hemoglobin, iron ions, in addition to heme, are more likely to be located in an additional Fe-binding center (Cys93, His146, Asp 94).