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 Cited by 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: 28905430DOI: 10.1002/prot.25385 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.9 Å) |
Structure validation
Download full validation report
