9vsn | pdb_00009vsn

Crystal structure of RNA duplex containing an IRES internal loop

spinqualitylabelsall models 9vsn, resolution 3.10Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 9vsn is a 2 chain structure with sequence from Synthetic construct. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 3.1Å Ligands: 5BU, K Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT 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 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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