5xew | pdb_00005xew

Crystal structure of the [Ni2+-(chromomycin A3)2]-CCG repeats complex

spinqualitylabelsall models 5xew, resolution 1.75Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5xew is a 2 chain structure. This structure supersedes the now removed PDB entry 5erz. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: CPH, NI, 1GL, ARI, CDR, ERI Related: 5erz, 5es0 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed Small-molecule compounds targeting trinucleotide repeats in DNA have considerable potential as therapeutic or diagnostic agents against many neurological diseases. NiII (Chro)2 (Chro=chromomycin A3) binds specifically to the minor groove of (CCG)n repeats in duplex DNA, with unique fluorescence features that may serve as a probe for disease detection. Crystallographic studies revealed that the specificity originates from the large-scale spatial rearrangement of the DNA structure, including extrusion of consecutive bases and backbone distortions, with a sharp bending of the duplex accompanied by conformational changes in the NiII chelate itself. The DNA deformation of CCG repeats upon binding forms a GGCC tetranucleotide tract, which is recognized by NiII (Chro)2 . The extruded cytosine and last guanine nucleotides form water-mediated hydrogen bonds, which aid in ligand recognition. The recognition can be accounted for by the classic induced-fit paradigm. Induced-Fit Recognition of CCG Trinucleotide Repeats by a Nickel-Chromomycin Complex Resulting in Large-Scale DNA Deformation.,Tseng WH, Chang CK, Wu PC, Hu NJ, Lee GH, Tzeng CC, Neidle S, Hou MH Angew Chem Int Ed Engl. 2017 Jul 17;56(30):8761-8765. doi:, 10.1002/anie.201703989. Epub 2017 Jun 14. PMID:28544401 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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