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[[Image:2gvf.gif|left|200px]]
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{{STRUCTURE_2gvf|  PDB=2gvf  |  SCENE=  }}
'''HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021'''


==HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021==
<StructureSection load='2gvf' size='340' side='right'caption='[[2gvf]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[2gvf]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Hepacivirus_hominis Hepacivirus hominis] and [https://en.wikipedia.org/wiki/Hepatitis_C_virus_(isolate_1) Hepatitis C virus (isolate 1)]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2GVF OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2GVF FirstGlance]. <br>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.5&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=NHN:(6R,8S,11S)-11-cyclohexyl-N-[(1S)-1-{[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino](oxo)acetyl}butyl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[14.3.1.1~6,9~]henicosa-1(20),16,18-triene-8-carboxamide'>NHN</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=2gvf FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2gvf OCA], [https://pdbe.org/2gvf PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2gvf RCSB], [https://www.ebi.ac.uk/pdbsum/2gvf PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2gvf ProSAT]</span></td></tr>
</table>
== Evolutionary Conservation ==
[[Image:Consurf_key_small.gif|200px|right]]
Check<jmol>
  <jmolCheckbox>
    <scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/gv/2gvf_consurf.spt"</scriptWhenChecked>
    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview03.spt</scriptWhenUnchecked>
    <text>to colour the structure by Evolutionary Conservation</text>
  </jmolCheckbox>
</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=2gvf ConSurf].
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Synthesis and HCV NS3 serine protease inhibitory activity of 4-hydroxyproline derived macrocyclic inhibitors and SAR around this macrocyclic core is described in this communication. X-ray structure of inhibitor 38 bound to the protease is discussed.


==Overview==
P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease.,Arasappan A, Njoroge FG, Chen KX, Venkatraman S, Parekh TN, Gu H, Pichardo J, Butkiewicz N, Prongay A, Madison V, Girijavallabhan V Bioorg Med Chem Lett. 2006 Aug 1;16(15):3960-5. Epub 2006 May 30. PMID:16730985<ref>PMID:16730985</ref>
Synthesis and HCV NS3 serine protease inhibitory activity of 4-hydroxyproline derived macrocyclic inhibitors and SAR around this macrocyclic core is described in this communication. X-ray structure of inhibitor 38 bound to the protease is discussed.


==About this Structure==
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
2GVF 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=2GVF OCA].
</div>
<div class="pdbe-citations 2gvf" style="background-color:#fffaf0;"></div>


==Reference==
==See Also==
P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease., Arasappan A, Njoroge FG, Chen KX, Venkatraman S, Parekh TN, Gu H, Pichardo J, Butkiewicz N, Prongay A, Madison V, Girijavallabhan V, Bioorg Med Chem Lett. 2006 Aug 1;16(15):3960-5. Epub 2006 May 30. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/16730985 16730985]
*[[Virus protease 3D structures|Virus protease 3D structures]]
[[Category: Hepatitis c virus]]
== References ==
[[Category: Protein complex]]
<references/>
[[Category: Arasappan, A.]]
__TOC__
[[Category: Butkiewicz, N.]]
</StructureSection>
[[Category: Chen, K X.]]
[[Category: Hepacivirus hominis]]
[[Category: Girijavallabhan, V.]]
[[Category: Large Structures]]
[[Category: Gu, H.]]
[[Category: Arasappan A]]
[[Category: Madison, V.]]
[[Category: Butkiewicz N]]
[[Category: Njoroge, F G.]]
[[Category: Chen KX]]
[[Category: Parekh, T N.]]
[[Category: Girijavallabhan V]]
[[Category: Pichardo, J.]]
[[Category: Gu H]]
[[Category: Prongay, A.]]
[[Category: Madison V]]
[[Category: Venkatraman, S.]]
[[Category: Njoroge FG]]
[[Category: Hepatitis c]]
[[Category: Parekh TN]]
[[Category: Ketoamide inhibitor]]
[[Category: Pichardo J]]
[[Category: Protease]]
[[Category: Prongay A]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May  4 05:35:08 2008''
[[Category: Venkatraman S]]

Latest revision as of 00:59, 21 November 2024

HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021

2gvf, resolution 2.50Å

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