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-proteobacteria Sulfurimonas denitrificans possess sox (sulphur-oxidizing) operon and perform thiosulphate oxidation efficiently underneath the oceans. From this specific sox operon, 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.
Highlights
In the present world, the prime requisite is to maintain global sulphur balance in the environment including Wadden Sea and other associated ocean belts
The tertiary structure for the homology modeled SoxC protein from Sulfurimonas denitrificans was analogous to its template from Paracoccus pantotrophus (PDB code: 2XTS; A chain)
The 391-residue-long protein comprises mainly 18 sets of β-sheets and 10 sets of α-helices interspersed with coil regions. 14.3% of the amino acid residues contributed to the respective 10 α-helices, whereas 29.2% of the residues were responsible for the adoption of β-sheet conformation in the protein
Summary
The prime requisite is to maintain global sulphur balance in the environment including Wadden Sea and other associated ocean belts. This would lead to the reduction in pollution due to harmful sulphide. In the foremost stage, formation of thiosulphate (S2O32−) occurs from sulphide (S2−) in aerobic situations [1] At this step, the end product is such that sulphur has “+2” oxidation state but it needs to be transformed to its elemental form (S0) [1]. Deep ocean bed surviving microorganisms use sulphides and such varied sulphur compounds for their chemolithoautotrophy [2, 3]. One such microorganism is an epsilonproteobacterium Sulfurimonas denitrificans [2, 3]
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