2ORF: Directing Macromolecular Conformation Through Halogen Bonds

Proc. Natl. Acad. Sci. U. S. A. (2007) 104 p.6188-6193
The halogen bond, a noncovalent interaction involving polarizable chlorine, bromine, or iodine molecular substituents, is now being exploited to control the assembly of small molecules in the design of supramolecular complexes and new materials. We demonstrate that a halogen bond formed between a brominated uracil and phosphate oxygen can be engineered to direct the conformation of a biological molecule, in this case to define the conformational isomer of a four-stranded DNA junction when placed in direct competition against a classic hydrogen bond. As a result, this bromine interaction is estimated to be approximately 2-5 kcal/mol stronger than the analogous hydrogen bond in this environment, depending on the geometry of the halogen bond. This study helps to establish halogen bonding as a potential tool for the rational design and construction of molecular materials with DNA and other biological macromolecules.
PDB ID: 2ORFDownload
MMDB ID: 53983
PDB Deposition Date: 2007/2/2
Updated in MMDB: 2017/10
Experimental Method:
x-ray diffraction
Resolution: 1.85  Å
Biological Unit for 2ORF: tetrameric; determined by author
Molecular Components in 2ORF
Label Count Molecule
Nucleotides(2 molecules)
DNA (5'-d(*cp*cp*gp*gp*tp*ap*(bru)p*cp*gp*g)-3')
Molecule annotation
DNA (5'-d(*cp*cp*gp*ap*tp*ap*cp*cp*gp*g)-3')
Molecule annotation
* Click molecule labels to explore molecular sequence information.

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