4tn2: Difference between revisions

Line 1:

'''~~Unreleased~~ structure'''

==NS5b in complex with lactam-thiophene carboxylic acids==

== Structural highlights ==

<table><tr><td colspan='2'>[[4tn2]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Hepatitis_b_virus Hepatitis b virus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4TN2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4TN2 FirstGlance]. <br>

</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=33J:3-[(2R)-2-CYCLOHEXYL-5-OXOPYRROLIDIN-1-YL]-5-PHENYLTHIOPHENE-2-CARBOXYLIC+ACID'>33J</scene></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=4tn2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4tn2 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4tn2 RCSB], [http://www.ebi.ac.uk/pdbsum/4tn2 PDBsum]</span></td></tr>

</table>

== 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.

~~The entry 4tn2 is ON HOLD~~

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>

~~Authors~~: Chopra, R.

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>

</div>

~~Description~~: ~~NS5b in complex with lactam-thiophene carboxylic acids~~

== References ==

__TOC__

</StructureSection>

[[Category: Hepatitis b virus]]

[[Category: Chopra, R]]

[[Category: Complex polymerase inhbitor]]

[[Category: Hydrolase]]

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@@ Line 1: / Line 1: @@
-'''Unreleased structure'''
+==NS5b in complex with lactam-thiophene carboxylic acids==
+<StructureSection load='4tn2' size='340' side='right' caption='[[4tn2]], [[Resolution|resolution]] 2.70&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[4tn2]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Hepatitis_b_virus Hepatitis b virus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4TN2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4TN2 FirstGlance]. <br>
+</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=33J:3-[(2R)-2-CYCLOHEXYL-5-OXOPYRROLIDIN-1-YL]-5-PHENYLTHIOPHENE-2-CARBOXYLIC+ACID'>33J</scene></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=4tn2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4tn2 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4tn2 RCSB], [http://www.ebi.ac.uk/pdbsum/4tn2 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.
-The entry 4tn2 is ON HOLD
+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>
-Authors: Chopra, R.
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
-Description: NS5b in complex with lactam-thiophene carboxylic acids
+== References ==
+<references/>
+__TOC__
+</StructureSection>
+[[Category: Hepatitis b virus]]
+[[Category: Chopra, R]]
+[[Category: Complex polymerase inhbitor]]
+[[Category: Hydrolase]]