4tlr: Difference between revisions
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''' | ==NS5b in complex with lactam-thiophene carboxylic acids== | ||
<StructureSection load='4tlr' size='340' side='right' caption='[[4tlr]], [[Resolution|resolution]] 1.86Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[4tlr]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4TLR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4TLR FirstGlance]. <br> | |||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=33H:3-{(2R,5R)-5-CYCLOHEXYL-2-[(2R)-2-HYDROXYPROPYL]-3-OXOMORPHOLIN-4-YL}-5-(3,3-DIMETHYLBUT-1-YN-1-YL)THIOPHENE-2-CARBOXYLIC+ACID'>33H</scene>, <scene name='pdbligand=79Z:5-CYCLOPROPYL-2-(4-FLUOROPHENYL)-6-[(2-HYDROXYETHYL)(METHYLSULFONYL)AMINO]-N-METHYL-1-BENZOFURAN-3-CARBOXAMIDE'>79Z</scene></td></tr> | |||
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/RNA-directed_RNA_polymerase RNA-directed RNA polymerase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.7.48 2.7.7.48] </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=4tlr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4tlr OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4tlr RCSB], [http://www.ebi.ac.uk/pdbsum/4tlr PDBsum]</span></td></tr> | |||
</table> | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Herein we report the successful incorporation of a lactam as an amide replacement in the design of hepatitis C virus NS5B Site II thiophene carboxylic acid inhibitors. Optimizing potency in a replicon assay and minimizing potential risk for CYP3A4 induction led to the discovery of inhibitor 22a. This lead compound has a favorable pharmacokinetic profile in rats and dogs. | |||
Design and synthesis of lactam-thiophene carboxylic acids as potent hepatitis C virus polymerase inhibitors.,Barnes-Seeman D, Boiselle C, Capacci-Daniel C, Chopra R, Hoffmaster K, Jones CT, Kato M, Lin K, Ma S, Pan G, Shu L, Wang J, Whiteman L, Xu M, Zheng R, Fu J Bioorg Med Chem Lett. 2014 Aug 15;24(16):3979-85. doi:, 10.1016/j.bmcl.2014.06.031. Epub 2014 Jun 20. PMID:24986660<ref>PMID:24986660</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
</div> | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: RNA-directed RNA polymerase]] | |||
[[Category: Chopra, R]] | |||
[[Category: Complex polymerase inhbitor]] | |||
Revision as of 16:02, 10 December 2014
NS5b in complex with lactam-thiophene carboxylic acids
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