5jr5 | pdb_00005jr5

RHCC in Complex with Elemental Sulfur

spinqualitylabelsall models 5jr5, resolution 1.90Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5jr5 is a 4 chain structure with sequence from Staphylothermus marinus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.9Å Ligands: PS9, SO4 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function Q54436_STAMA Publication Abstract from PubMed Elemental sulfur exists primarily as an S80 ring and serves as terminal electron acceptor for a variety of sulfur-fermenting bacteria. Hyperthermophilic archaea from black smoker vents are an exciting research tool to advance our knowledge of sulfur respiration under extreme conditions. Here, we use a hybrid method approach to demonstrate that the proteinaceous cavities of the S-layer nanotube of the hyperthermophilic archaeon Staphylothermus marinus act as a storage reservoir for cyclo-octasulfur S8. Fully atomistic molecular dynamics (MD) simulations were performed and the method of multiconfigurational thermodynamic integration was employed to compute the absolute free energy for transferring a ring of elemental sulfur S8 from an aqueous bath into the largest hydrophobic cavity of a fragment of archaeal tetrabrachion. Comparisons with earlier MD studies of the free energy of hydration as a function of water occupancy in the same cavity of archaeal tetrabrachion show that the sulfur ring is energetically favored over water. Archaea S-layer nanotube from a "black smoker" in complex with cyclo-octasulfur (S8 ) rings.,McDougall M, Francisco O, Harder-Viddal C, Roshko R, Meier M, Stetefeld J Proteins. 2017 Sep 14. doi: 10.1002/prot.25385. PMID:28905430 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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