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Modeling Hsp70/Hsp40 interaction by multi-scale molecular simulations and co-evolutionary sequence analysis
- The interaction between the Heat Shock Proteins 70 and 40 is at the core of the ATPase regulation of the chaperone machinery that maintains protein homeostasis. However, the structural details of this fundamental interaction are still elusive and contrasting models have been proposed for the transient Hsp70/Hsp40 complexes. Here we combine molecular simulations based on both coarsegrained and atomistic models with co-evolutionary sequence analysis to shed light on this problem by focusing on the bacterial DnaK/DnaJ system. The integration of these complementary approaches resulted into a novel structural model that rationalizes previous experimental observations. We identify an evolutionary-conserved interaction surface formed by helix II of the DnaJ J-domain and a groove on lobe IIA of the DnaK nucleotide binding domain, involving the inter-domain linker.
| Author: | Duccio MalinverniORCiDGND, Alfredo Jost LopezORCiD, Paolo De Los RiosORCiDGND, Gerhard HummerORCiD, Alessandro BarducciORCiD |
|---|---|
| URN: | urn:nbn:de:hebis:30:3-736796 |
| DOI: | https://doi.org/10.1101/067421 |
| Parent Title (English): | bioRxiv |
| Document Type: | Preprint |
| Language: | English |
| Date of Publication (online): | 2016/08/04 |
| Date of first Publication: | 2016/08/04 |
| Publishing Institution: | Universitätsbibliothek Johann Christian Senckenberg |
| Release Date: | 2023/06/15 |
| Issue: | 067421 |
| Page Number: | 17 |
| HeBIS-PPN: | 509396070 |
| Institutes: | Physik |
| Biowissenschaften | |
| Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 57 Biowissenschaften; Biologie / 570 Biowissenschaften; Biologie |
| Sammlungen: | Universitätspublikationen |
| Licence (German): |  Creative Commons - CC BY-NC-ND - Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International |
