9vsn: Difference between revisions
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==Crystal structure of RNA duplex containing an IRES internal loop== | |||
<StructureSection load='9vsn' size='340' side='right'caption='[[9vsn]], [[Resolution|resolution]] 3.10Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[9vsn]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Synthetic_construct Synthetic construct]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=9VSN OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9VSN FirstGlance]. <br> | |||
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 3.1Å</td></tr> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=5BU:5-BROMO-URIDINE-5-MONOPHOSPHATE'>5BU</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene></td></tr> | |||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=9vsn FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9vsn OCA], [https://pdbe.org/9vsn PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9vsn RCSB], [https://www.ebi.ac.uk/pdbsum/9vsn PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9vsn ProSAT]</span></td></tr> | |||
</table> | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Small molecules that target RNA are emerging as a powerful therapeutic modality, although deriving structure-activity relationships (SARs) remains a major challenge. Here, we present AI-augmented Iterative Screening of Libraries Against RNA targets (AISLAR), a machine learning-driven strategy that accelerates the discovery of SAR-tractable RNA binders and enables rational analog design. We screened diverse, drug-like chemical libraries against two RNA motifs derived from human p53 mRNA and applied AISLAR within the open-source KNIME platform. The application of AISLAR yielded chemotypes suitable for SAR development. Biophysical assays confirmed direct binding of representative compounds to one RNA motif. Guided by early SAR trends, we developed a pharmacophore hypothesis and designed an analog that retained binding with lower predicted cardiac channel liability. Docking simulations using the crystal structure of the RNA motif revealed a plausible binding mode for the validated hit compound. While further validation across diverse RNA targets and compound libraries will be required, these results demonstrate how AISLAR can be used as a workflow linking RNA-targeted small molecule screening with rational analog design. | |||
AI-Augmented Iterative Screening of Libraries Against RNA Targets (AISLAR) Boosts Discovery of SAR-Tractable RNA Binders and Rational Analog Design.,Hattori H, Otsu M, Imai K, Narahara M, Kondo J, Shino A, Morishita EC Small Sci. 2026 Apr 17;6(4):e202600007. doi: 10.1002/smsc.202600007. eCollection , 2026 Apr. PMID:42006585<ref>PMID:42006585</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
[[Category: | <div class="pdbe-citations 9vsn" style="background-color:#fffaf0;"></div> | ||
[[Category: Kondo | == References == | ||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Large Structures]] | |||
[[Category: Synthetic construct]] | |||
[[Category: Kondo J]] | |||
[[Category: Morishita E]] | |||
