View source for 2xcn


==Crystal structure of HCV NS3 protease with a boronate inhibitor==
<StructureSection load='2xcn' size='340' side='right'caption='[[2xcn]], [[Resolution|resolution]] 3.02&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[2xcn]] 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=2XCN OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2XCN 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]] 3.02&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=C8D:N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE'>C8D</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</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=2xcn FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2xcn OCA], [https://pdbe.org/2xcn PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2xcn RCSB], [https://www.ebi.ac.uk/pdbsum/2xcn PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2xcn ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/Q91RS4_9HEPC Q91RS4_9HEPC] 
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
We have designed and synthesized a novel series of alpha-amino cyclic boronates and incorporated them successfully in several acyclic templates at the P1 position. These compounds are inhibitors of the HCV NS3 serine protease, and structural studies show that they inhibit the NS3 protease by trapping the Ser-139 hydroxyl group in the active site. Synthetic methodologies and SARs of this series of compounds are described.

Synthesis and evaluation of novel alpha-amino cyclic boronates as inhibitors of HCV NS3 protease.,Li X, Zhang YK, Liu Y, Ding CZ, Li Q, Zhou Y, Plattner JJ, Baker SJ, Qian X, Fan D, Liao L, Ni ZJ, White GV, Mordaunt JE, Lazarides LX, Slater MJ, Jarvest RL, Thommes P, Ellis M, Edge CM, Hubbard JA, Somers D, Rowland P, Nassau P, McDowell B, Skarzynski TJ, Kazmierski WM, Grimes RM, Wright LL, Smith GK, Zou W, Wright J, Pennicott LE Bioorg Med Chem Lett. 2010 Jun 15;20(12):3550-6. Epub 2010 May 20. PMID:20493689<ref>PMID:20493689</ref>

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

==See Also==
*[[Virus protease 3D structures|Virus protease 3D structures]]
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Hepacivirus C]]
[[Category: Large Structures]]
[[Category: Baker SJ]]
[[Category: Ding CZ]]
[[Category: Edge CM]]
[[Category: Ellis M]]
[[Category: Fan D]]
[[Category: Grimes RM]]
[[Category: Hubbard JA]]
[[Category: Jarvest RL]]
[[Category: Kazmierski WM]]
[[Category: Lazarides LX]]
[[Category: Li Q]]
[[Category: Li X]]
[[Category: Liao L]]
[[Category: Liu Y]]
[[Category: McDowell B]]
[[Category: Mordaunt JE]]
[[Category: Nassau P]]
[[Category: Ni Z-J]]
[[Category: Pennicott LE]]
[[Category: Plattner JJ]]
[[Category: Qian X]]
[[Category: Rowland P]]
[[Category: Skarzynski TJ]]
[[Category: Slater MJ]]
[[Category: Smith GK]]
[[Category: Somers DO]]
[[Category: Thommes P]]
[[Category: White GV]]
[[Category: Wright J]]
[[Category: Wright LL]]
[[Category: Zhang Y-K]]
[[Category: Zhou Y]]
[[Category: Zou W]]