4u01

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<table><tr><td colspan='2'>[[4u01]] is a 18 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4U01 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4U01 FirstGlance]. <br>
<table><tr><td colspan='2'>[[4u01]] is a 18 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4U01 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4U01 FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=39W:(2S,3AS,10Z,11AS,12AR)-2-({8-FLUORO-7-METHOXY-2-[4-(PROPAN-2-YL)-1,3-THIAZOL-2-YL]QUINOLIN-4-YL}OXY)-5-METHYL-N-[(1-METHYLCYCLOPROPYL)SULFONYL]-4,14-DIOXO-1,2,3,3A,4,5,6,7,8,9,11A,12,13,14-TETRADECAHYDRO-12AH-CYCLOPROPA[M]PYRROLO[1,2-C][1,3,6]TRIAZACYCLOTETRADECINE-12A-CARBOXAMIDE'>39W</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=39W:(2S,3AS,10Z,11AS,12AR)-2-({8-FLUORO-7-METHOXY-2-[4-(PROPAN-2-YL)-1,3-THIAZOL-2-YL]QUINOLIN-4-YL}OXY)-5-METHYL-N-[(1-METHYLCYCLOPROPYL)SULFONYL]-4,14-DIOXO-1,2,3,3A,4,5,6,7,8,9,11A,12,13,14-TETRADECAHYDRO-12AH-CYCLOPROPA[M]PYRROLO[1,2-C][1,3,6]TRIAZACYCLOTETRADECINE-12A-CARBOXAMIDE'>39W</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</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'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4u01 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4u01 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4u01 RCSB], [http://www.ebi.ac.uk/pdbsum/4u01 PDBsum]</span></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4u01 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4u01 OCA], [http://pdbe.org/4u01 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4u01 RCSB], [http://www.ebi.ac.uk/pdbsum/4u01 PDBsum]</span></td></tr>
</table>
</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Exploration of the P2 region by mimicking the proline motif found in BILN2061 resulted in the discovery of two series of potent HCV NS3/4A protease inhibitors. X-ray crystal structure of the ligand in contact with the NS3/4A protein and modulation of the quinoline heterocyclic region by structure based design and modeling allowed for the optimization of enzyme potency and cellular activity. This research led to the selection of clinical candidate IDX320 having good genotype coverage and pharmacokinetic properties in various species.
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Discovery and structural diversity of the hepatitis C virus NS3/4A serine protease inhibitor series leading to clinical candidate IDX320.,Parsy CC, Alexandre FR, Bidau V, Bonnaterre F, Brandt G, Caillet C, Cappelle S, Chaves D, Convard T, Derock M, Gloux D, Griffon Y, Lallos LB, Leroy F, Liuzzi M, Loi AG, Moulat L, Chiara M, Rahali H, Roques V, Rosinovsky E, Savin S, Seifer M, Standring D, Surleraux D Bioorg Med Chem Lett. 2015 Sep 5. pii: S0960-894X(15)30041-X. doi:, 10.1016/j.bmcl.2015.09.009. PMID:26410074<ref>PMID:26410074</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 4u01" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>

Revision as of 21:45, 15 October 2015

HCV NS3/4A serine protease in complex with 6570

4u01, resolution 2.80Å

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