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==Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase genotype 1a complex with N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide== | ==Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase genotype 1a complex with N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide== | ||
<StructureSection load='3qgi' size='340' side='right' caption='[[3qgi]], [[Resolution|resolution]] 1.80Å' scene=''> | <StructureSection load='3qgi' size='340' side='right'caption='[[3qgi]], [[Resolution|resolution]] 1.80Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[3qgi]] is a 1 chain structure with sequence from [ | <table><tr><td colspan='2'>[[3qgi]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Hepatitis_c_virus_subtype_1a Hepatitis c virus subtype 1a]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QGI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3QGI FirstGlance]. <br> | ||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=33F:N-[(2S)-BUTAN-2-YL]-6-[(3R)-3-{[4-(TRIFLUOROMETHOXY)BENZYL]CARBAMOYL}-4-{[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}PIPERAZIN-1-YL]PYRIDAZINE-3-CARBOXAMIDE'>33F</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene></td></tr> | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=33F:N-[(2S)-BUTAN-2-YL]-6-[(3R)-3-{[4-(TRIFLUOROMETHOXY)BENZYL]CARBAMOYL}-4-{[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}PIPERAZIN-1-YL]PYRIDAZINE-3-CARBOXAMIDE'>33F</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene></td></tr> | ||
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3qgd|3qgd]], [[3qge|3qge]], [[3qgf|3qgf]], [[3qgg|3qgg]], [[3qgh|3qgh]]</td></tr> | <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3qgd|3qgd]], [[3qge|3qge]], [[3qgf|3qgf]], [[3qgg|3qgg]], [[3qgh|3qgh]]</div></td></tr> | ||
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">NS5B ([ | <tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">NS5B ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=31646 Hepatitis C virus subtype 1a])</td></tr> | ||
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[ | <tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/RNA-directed_RNA_polymerase RNA-directed RNA polymerase], with EC number [https://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'>[ | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3qgi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qgi OCA], [https://pdbe.org/3qgi PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3qgi RCSB], [https://www.ebi.ac.uk/pdbsum/3qgi PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3qgi ProSAT]</span></td></tr> | ||
</table> | </table> | ||
<div style="background-color:#fffaf0;"> | <div style="background-color:#fffaf0;"> | ||
| Line 21: | Line 21: | ||
==See Also== | ==See Also== | ||
*[[RNA polymerase|RNA polymerase]] | *[[RNA polymerase 3D structures|RNA polymerase 3D structures]] | ||
== References == | == References == | ||
<references/> | <references/> | ||
| Line 27: | Line 27: | ||
</StructureSection> | </StructureSection> | ||
[[Category: Hepatitis c virus subtype 1a]] | [[Category: Hepatitis c virus subtype 1a]] | ||
[[Category: Large Structures]] | |||
[[Category: RNA-directed RNA polymerase]] | [[Category: RNA-directed RNA polymerase]] | ||
[[Category: Sheriff, S]] | [[Category: Sheriff, S]] | ||
Revision as of 09:08, 8 June 2022
Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase genotype 1a complex with N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide
Structural highlights
Publication Abstract from PubMedStructure based rationales for the activities of potent N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamide inhibitors of the hepatitis C viral polymerase are described herein. These compounds bind to the hepatitis C virus non-structural protein 5B (NS5B), and co-crystal structures of select examples from this series with NS5B are reported. Comparison of co-crystal structures of a potent analog with both NS5B genotype 1a and genotype 1b provides a possible explanation for the genotype-selectivity observed with this compound class and suggests opportunities for the further optimization of the series. Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.,Gentles RG, Sheriff S, Beno BR, Wan C, Kish K, Ding M, Zheng X, Chupak L, Poss MA, Witmer MR, Morin P, Wang YK, Rigat K, Lemm J, Voss S, Liu M, Pelosi L, Roberts SB, Gao M, Kadow JF Bioorg Med Chem Lett. 2011 Apr 15;21(8):2212-5. Epub 2011 Mar 6. PMID:21441029[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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