9ios | pdb_00009ios

INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT ESIDUES

spinqualitylabelsall models 9ios Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 9ios is a 1 chain structure with sequence from Mus musculus. Full experimental information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: Solution NMR, 11 models Ligands: 53D Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed Small compounds targeting RNAs are recognized as a promising modality in drug discovery. We have found that a fluoroquinolone derivative, KG022, binds to RNAs with single-bulged residues. It has been demonstrated by (1)H NMR that KG022 binds to RNAs with a bulged G or C and a GC or AU base pair at the 3' adjacent to the bulged residues. In the present study, the effects of the base pairs at the 5' adjacent to the bulged residues on the interaction of KG022 were analyzed mainly by (1)H NMR. It was found that KG022 prefers UA and CG base pairs at the 5' adjacent to the bulged residues, indicating that a stable complex is formed by the stacking interaction among the fluoroquinolone ring and the purine bases of the 5' and 3' sides. In addition, this was confirmed by analysis of the (19)F-NMR spectra. Analysis of temperature dependences of NMR spectra revealed that KG022 forms a more stable complex with RNAs having CG base pairs at the 5' adjacent position than those with UA base pairs. This work presented useful information for the development of small molecules having higher affinity to target RNAs. , PMID:40067027 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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