5JR5

RHCC in Complex with Elemental Sulfur

Summary for 5JR5

• Entry DOI: 10.2210/pdb5jr5/pdb
• Descriptor: Tetrabrachion, octathiocane, SULFATE ION, ... (4 entities in total)
• Functional Keywords: archaea, coiled-coil, sulfur, nanotube, protein binding
• Biological source: Staphylothermus marinus
• Total number of polymer chains: 4
• Total formula weight: 24396.11

Authors

McDougall, M.,Meier, M.,Stetefeld, J. (deposition date: 2016-05-05, release date: 2017-05-10, Last modification date: 2023-09-27)

Primary citation

McDougall, M.,Francisco, O.,Harder-Viddal, C.,Roshko, R.,Meier, M.,Stetefeld, J.
Archaea S-layer nanotube from a "black smoker" in complex with cyclo-octasulfur (S8 ) rings.
Proteins, 85:2209-2216, 2017

PubMed Abstract: 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.

PubMed: 28905430
DOI: 10.1002/prot.25385

Experimental method

X-RAY DIFFRACTION (1.9 Å)