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| Title | Machine Learning-Augmented Molecular Dynamics Simulations (MD) Reveal Insights Into the Disconnect Between Affinity and Activation of ZTP Riboswitch Ligands. |
|---|---|
| Journal, issue, pages | Angew. Chem. Int. Ed. Engl., Vol. 64, Page e202505971-e202505971, Year 2025 |
| Publish date | Jan 19, 2024 (structure data deposition date) |
Authors | Fullenkamp, C.R. / Mehdi, S. / Jones, C.P. / Tenney, L. / Pichling, P. / Prestwood, P.R. / Ferre-D'Amare, A.R. / Tiwary, P. / Schneekloth, J.S. |
External links | Angew. Chem. Int. Ed. Engl. / PubMed:40310613 |
| Methods | X-ray diffraction |
| Resolution | 2.15 - 2.43 Å |
| Structure data | ![]() PDB-8vqv: ![]() PDB-8vvj: |
| Chemicals | ![]() ChemComp-MG: ![]() ChemComp-UG4: ![]() ChemComp-HOH: ![]() PDB-1ad3: |
| Source |
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Keywords | RNA / riboswitch / drug / synthetic / aptamer |
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