2l8h: Difference between revisions

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[[Image:2l8h.png|left|200px]]
==Chemical probe bound to HIV TAR RNA==
<StructureSection load='2l8h' size='340' side='right' caption='[[2l8h]], [[NMR_Ensembles_of_Models | 10 NMR models]]' scene=''>
== Structural highlights ==
[[2l8h]] is a 1 chain structure. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2L8H OCA]. <br>
<b>Activity:</b> <span class='plainlinks'>[http://en.wikipedia.org/wiki/Glucokinase Glucokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.2 2.7.1.2] </span><br>
== Publication Abstract from PubMed ==
The HIV-1 transactivation response (TAR) element-Tat interaction is a potentially valuable target for treating HIV infection, but efforts to develop TAR-binding antiviral drugs have not yet yielded a successful candidate for clinical development. In this work, we describe a novel approach toward screening fragments against RNA that uses a chemical probe to target the Tat-binding region of TAR. This probe fulfills two critical roles in the screen: by locking the RNA into a conformation capable of binding other fragments, it simultaneously allows the identification of proximal binding fragments by ligand-based NMR. Using this approach, we have discovered six novel TAR-binding fragments, three of which were docked relative to the probe-RNA structure using experimental NMR restraints. The consistent orientations of functional groups in our data-driven docked structures and common electrostatic properties across all fragment leads reveal a surprising level of selectivity by our fragment-sized screening hits. These models further suggest linking strategies for the development of higher-affinity lead compounds for the inhibition of the TAR-Tat interaction.


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A Small-Molecule Probe Induces a Conformation in HIV TAR RNA Capable of Binding Drug-Like Fragments.,Davidson A, Begley DW, Lau C, Varani G J Mol Biol. 2011 Jul 29;410(5):984-96. PMID:21763501<ref>PMID:21763501</ref>
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{{STRUCTURE_2l8h|  PDB=2l8h  |  SCENE=  }}


===Chemical probe bound to HIV TAR RNA===
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
 
== References ==
 
<references/>
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{{ABSTRACT_PUBMED_21763501}}
 
==About this Structure==
[[2l8h]] is a 1 chain structure. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2L8H OCA].
 
==Reference==
<ref group="xtra">PMID:021763501</ref><references group="xtra"/>
[[Category: Begley, D.]]
[[Category: Begley, D.]]
[[Category: Davidson, A.]]
[[Category: Davidson, A.]]
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