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5vbj
From Proteopedia
(Difference between revisions)
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==Sulfur as a bromine biomolecular halogen-bond acceptor== | ==Sulfur as a bromine biomolecular halogen-bond acceptor== | ||
| - | <StructureSection load='5vbj' size='340' side='right' caption='[[5vbj]], [[Resolution|resolution]] 1.94Å' scene=''> | + | <StructureSection load='5vbj' size='340' side='right'caption='[[5vbj]], [[Resolution|resolution]] 1.94Å' scene=''> |
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[5vbj]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5VBJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5VBJ FirstGlance]. <br> | <table><tr><td colspan='2'>[[5vbj]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5VBJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5VBJ FirstGlance]. <br> | ||
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5vbj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5vbj OCA], [http://pdbe.org/5vbj PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5vbj RCSB], [http://www.ebi.ac.uk/pdbsum/5vbj PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5vbj ProSAT]</span></td></tr> | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5vbj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5vbj OCA], [http://pdbe.org/5vbj PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5vbj RCSB], [http://www.ebi.ac.uk/pdbsum/5vbj PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5vbj ProSAT]</span></td></tr> | ||
</table> | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | The halogen bond (X-bond) has become an important design element in chemistry, including medicinal chemistry and biomolecular engineering. Although oxygen is the most prevalent and best characterized X-bond acceptor in biomolecules, the interaction is seen with nitrogen, sulfur, and aromatic systems as well. In this study, we characterize the structure and thermodynamics of a Br...S X-bond between a 5-bromouracil base and a phosphorothioate in a model DNA junction. The single-crystal structure of the junction shows the geometry of the Br...S to be variable, while calorimetric studies show that the anionic S acceptor is comparable to or slightly more stable than the analogous O acceptor, with a -3.5 kcal/mol difference in DeltaDeltaH(25( degrees )C) and -0.4 kcal/mol DeltaDeltaG(25( degrees )C) (including an entropic penalty DeltaDeltaS(25( degrees )C) of -10 cal/(mol K)). Thus sulfur is shown to be a favorable acceptor for bromine X-bonds, extending the application of this interaction for the design of inhibitors and biological materials. | ||
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| + | Sulfur as an Acceptor to Bromine in Biomolecular Halogen Bonds.,Ford MC, Saxton M, Ho PS J Phys Chem Lett. 2017 Sep 7;8(17):4246-4252. doi: 10.1021/acs.jpclett.7b01725., Epub 2017 Aug 24. PMID:28796521<ref>PMID:28796521</ref> | ||
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| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 5vbj" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
| + | [[Category: Large Structures]] | ||
[[Category: Ford, M C]] | [[Category: Ford, M C]] | ||
[[Category: Ho, P S]] | [[Category: Ho, P S]] | ||
Revision as of 08:15, 20 March 2019
Sulfur as a bromine biomolecular halogen-bond acceptor
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Categories: Large Structures | Ford, M C | Ho, P S | Biophysic | Bromine | Dna | Halogen bonding | Model | Molecular | Molecular conformation | Sulfur | Uracil
