2a4q

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(New page: 200px<br /><applet load="2a4q" size="350" color="white" frame="true" align="right" spinBox="true" caption="2a4q, resolution 2.45&Aring;" /> '''HCV NS3 protease wit...)
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[[Image:2a4q.gif|left|200px]]<br /><applet load="2a4q" size="350" color="white" frame="true" align="right" spinBox="true"
 
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caption="2a4q, resolution 2.45&Aring;" />
 
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'''HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.'''<br />
 
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==Overview==
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==HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.==
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The 17-membered phenylalanine-based macrocycle 6 was prepared starting, from 3-iodo-phenylalanine. Macrocyclization of alkene phenyl iodide 5 was, effected through a palladium-catalyzed Heck reaction. The macrocyclic, alpha-ketoamides were active inhibitors of the HCV NS3 protease, with the, C-terminal acids and amides being more potent than tert-butyl esters.
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<StructureSection load='2a4q' size='340' side='right'caption='[[2a4q]], [[Resolution|resolution]] 2.45&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[2a4q]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Hepacivirus_C Hepacivirus C]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2A4Q OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2A4Q FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.45&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BME:BETA-MERCAPTOETHANOL'>BME</scene>, <scene name='pdbligand=FNH:(2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC+ACID'>FNH</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=2a4q FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2a4q OCA], [https://pdbe.org/2a4q PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2a4q RCSB], [https://www.ebi.ac.uk/pdbsum/2a4q PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2a4q ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/Q91RS4_9HEPC Q91RS4_9HEPC]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The 17-membered phenylalanine-based macrocycle 6 was prepared starting from 3-iodo-phenylalanine. Macrocyclization of alkene phenyl iodide 5 was effected through a palladium-catalyzed Heck reaction. The macrocyclic alpha-ketoamides were active inhibitors of the HCV NS3 protease, with the C-terminal acids and amides being more potent than tert-butyl esters.
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==About this Structure==
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Synthesis and biological activity of macrocyclic inhibitors of hepatitis C virus (HCV) NS3 protease.,Chen KX, Njoroge FG, Prongay A, Pichardo J, Madison V, Girijavallabhan V Bioorg Med Chem Lett. 2005 Oct 15;15(20):4475-8. PMID:16112859<ref>PMID:16112859</ref>
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2A4Q is a [http://en.wikipedia.org/wiki/Protein_complex Protein complex] structure of sequences from [http://en.wikipedia.org/wiki/Hepatitis_c_virus Hepatitis c virus] with <scene name='pdbligand=ZN:'>ZN</scene>, <scene name='pdbligand=BME:'>BME</scene> and <scene name='pdbligand=FNH:'>FNH</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2A4Q OCA].
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==Reference==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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Synthesis and biological activity of macrocyclic inhibitors of hepatitis C virus (HCV) NS3 protease., Chen KX, Njoroge FG, Prongay A, Pichardo J, Madison V, Girijavallabhan V, Bioorg Med Chem Lett. 2005 Oct 15;15(20):4475-8. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16112859 16112859]
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</div>
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[[Category: Hepatitis c virus]]
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<div class="pdbe-citations 2a4q" style="background-color:#fffaf0;"></div>
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[[Category: Protein complex]]
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[[Category: Chen, K.X.]]
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[[Category: Girijavallabhan, V.]]
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[[Category: Madison, V.]]
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[[Category: Njoroge, F.G.]]
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[[Category: Pichardo, J.]]
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[[Category: Prongay, A.]]
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[[Category: BME]]
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[[Category: FNH]]
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[[Category: ZN]]
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[[Category: virus/viral protein]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Tue Jan 29 17:54:23 2008''
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==See Also==
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*[[Helicase 3D structures|Helicase 3D structures]]
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*[[Virus protease 3D structures|Virus protease 3D structures]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Hepacivirus C]]
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[[Category: Large Structures]]
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[[Category: Chen KX]]
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[[Category: Girijavallabhan V]]
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[[Category: Madison V]]
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[[Category: Njoroge FG]]
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[[Category: Pichardo J]]
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[[Category: Prongay A]]

Current revision

HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.

PDB ID 2a4q

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