2a4q: Difference between revisions

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[[Image:2a4q.gif|left|200px]]


{{Structure
==HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.==
|PDB= 2a4q |SIZE=350|CAPTION= <scene name='initialview01'>2a4q</scene>, resolution 2.45&Aring;
<StructureSection load='2a4q' size='340' side='right'caption='[[2a4q]], [[Resolution|resolution]] 2.45&Aring;' scene=''>
|SITE=  
== Structural highlights ==
|LIGAND= <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>
<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>
|ACTIVITY=  
</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>
|GENE=  
<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>
|DOMAIN=
<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>
|RELATEDENTRY=[[1a1r|1A1R]], [[2a4g|2A4G]], [[1jxp|1JXP]], [[1n1l|1N1L]], [[1ns3|1NS3]], [[1rtl|1RTL]]
</table>
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2a4q FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2a4q OCA], [http://www.ebi.ac.uk/pdbsum/2a4q PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2a4q RCSB]</span>
== Function ==
}}
[https://www.uniprot.org/uniprot/Q91RS4_9HEPC Q91RS4_9HEPC]
 
<div style="background-color:#fffaf0;">
'''HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.'''
== Publication Abstract from PubMed ==
 
 
==Overview==
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.
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.


==About this Structure==
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>
2A4Q is a [[Protein complex]] structure of sequences from [http://en.wikipedia.org/wiki/Hepatitis_c_virus Hepatitis c virus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2A4Q OCA].


==Reference==
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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://www.ncbi.nlm.nih.gov/pubmed/16112859 16112859]
</div>
[[Category: Hepatitis c virus]]
<div class="pdbe-citations 2a4q" style="background-color:#fffaf0;"></div>
[[Category: Protein complex]]
[[Category: Chen, K X.]]
[[Category: Girijavallabhan, V.]]
[[Category: Madison, V.]]
[[Category: Njoroge, F G.]]
[[Category: Pichardo, J.]]
[[Category: Prongay, A.]]
[[Category: virus/viral protein]]


''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 01:47:49 2008''
==See Also==
*[[Helicase 3D structures|Helicase 3D structures]]
*[[Virus protease 3D structures|Virus protease 3D structures]]
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Hepacivirus C]]
[[Category: Large Structures]]
[[Category: Chen KX]]
[[Category: Girijavallabhan V]]
[[Category: Madison V]]
[[Category: Njoroge FG]]
[[Category: Pichardo J]]
[[Category: Prongay A]]
Retrieved from "https://proteopedia.org/2a4q"