PXD063379
PXD063379 is an original dataset announced via ProteomeXchange.
Dataset Summary
| Title | Cross-linking mass spectrometry and integrative structural modelling identifies compact conformation of DENV NS2B to NS3 |
| Description | Dengue virus remains a public health threat. Dengue NS2B-NS3 proteins are prime antiviral drug targets and have been studied extensively. Here, we combine cross-linking mass spectrometry, molecular dynamics simulations and biochemical assays to identify NS2B-NS3 full length interactions. Using cross-linkers of different lengths as molecular rulers, we identified NS2B S48 as a key interacting residue that has not been previously reported. Molecular dynamics simulations modelled a compact conformation of NS2B to NS3 interaction with better agreement to cross-link data. In contrast, previously reported crystal structure indicated an elongated conformation with poor agreement to cross-link data. Mutation of NS2B S48 to alanine or lysine greatly reduces protease activity and disrupts the NS2B S48 binding pocket in the compact conformation. NS2B-NS3 cross-links were also found to be conserved across all four dengue serotypes. Our interdisciplinary approach reveals new key interacting residue and a compact conformation that can guide drug development against dengue. |
| HostingRepository | jPOST |
| AnnounceDate | 2025-12-19 |
| AnnouncementXML | Submission_2025-12-19_00:07:42.594.xml |
| DigitalObjectIdentifier | |
| ReviewLevel | Non peer-reviewed dataset |
| DatasetOrigin | Original dataset |
| RepositorySupport | Unsupported dataset by repository |
| PrimarySubmitter | Radoslaw Sobota |
| SpeciesList | scientific name: cellular organisms; NCBI TaxID: 131567; |
| ModificationList | S-carboxamidomethyl-L-cysteine; alpha-amino acetylated residue; L-methionine sulfoxide |
| Instrument | instrument; Orbitrap Fusion Lumos |
Dataset History
| Revision | Datetime | Status | ChangeLog Entry |
|---|---|---|---|
| 0 | 2025-04-27 20:46:12 | ID requested | |
| ⏵ 1 | 2025-12-19 00:07:43 | announced |
Publication List
| Dataset with its publication pending |
Keyword List
| submitter keyword: Cross-linking mass spectrometry, structural proteomics, dengue proteins, integrative structural modelling |
Contact List
| Radoslaw Sobota | |
|---|---|
| lab head | |
| Radoslaw Sobota | |
| contact affiliation | IMCB A-STAR Singapore |
| dataset submitter | |
Full Dataset Link List
| jPOST dataset URI |
| Dataset FTP location NOTE: Most web browsers have now discontinued native support for FTP access within the browser window. But you can usually install another FTP app (we recommend FileZilla) and configure your browser to launch the external application when you click on this FTP link. Or otherwise, launch an app that supports FTP (like FileZilla) and use this address: ftp://ftp.jpostdb.org/JPST003780/ |
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