title: Structural Stability, Transitions, and Interactions within SoxYZCD-Thiosulphate fromSulfurimonas denitrificans: AnIn SilicoMolecular Outlook for Maintaining Environmental Sulphur Cycle.
abstract: Thiosulphate oxidation (an essential mechanism) serves to maintain the global sulphur cycle. Earlier experimental and computational studies dealt with environmental thiosulphate oxidation but none dealt with thiosulphate oxidation from deep ocean belts. Wet-laboratory experimental research shows that epsilon-proteobacteriaSulfurimonas denitrificanspossesssox(sulphur-oxidizing) operon and perform thiosulphate oxidation efficiently underneath the oceans. From this specificsoxoperon, SoxCD complex recycles the thiosulphate-bound SoxY from SoxYZ complex to balance the environmental sulphur cycle. So, four chief proteins were variedly modeled and relevant simulated interactive structures were obtained. The final simulated tetraprotein complex (SoxYZCD) from docked SoxYZ and SoxCD complexes was disclosed to be a highly interactive one with predominant ionic residues. Free energy of folding, solvent accessibility, and conformational shifts (coil-like conformation to helices and sheets) were observed in SoxYZ complex after interacting with SoxCD. The stability of the complex (SoxYZCD) after simulation was also observed through the electrostatic surface potential values. These evaluations were rationalized via biostatistics. This aids SoxCD for recycling SoxY along with thiosulphate, which remains interconnected by four H-bonds with SoxY. Therefore, this novel exploration is endowed with the detailed molecular viewpoint for maintaining the sulphur cycle (globally) including the ocean belts.
authors: Department of Biochemistry and Biophysics, University of Kalyani, Kalyani, Nadia, India.
authors: Sujay
authors: 0000-0001-7562-6794
authors: S
authors: Ray
authors: Department of Biotechnology, National Institute of Technology, Mahatma Gandhi Avenue, Durgapur, West Bengal, India.
authors: Arundhati
authors: A
authors: Banerjee