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6bqj
From Proteopedia
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| - | '''Unreleased structure''' | ||
| - | + | ==CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH TRIPEPTIDIC ACYL SULFONAMIDE INHIBITOR (COMPOUND 16)== | |
| + | <StructureSection load='6bqj' size='340' side='right' caption='[[6bqj]], [[Resolution|resolution]] 1.69Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[6bqj]] is a 3 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6BQJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6BQJ FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=Z1B:N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide'>Z1B</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'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6bqj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6bqj OCA], [http://pdbe.org/6bqj PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6bqj RCSB], [http://www.ebi.ac.uk/pdbsum/6bqj PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6bqj ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | The design and synthesis of potent, tripeptidic acylsulfonamide inhibitors of HCV NS3 protease that contain a difluoromethyl cyclopropyl amino acid at P1 are described. A cocrystal structure of 18 with a NS3/4A protease complex suggests the presence of a H-bond between the polarized C-H of the CHF2 moiety and the backbone carbonyl of Leu135 of the enzyme. Structure-activity relationship studies indicate that this H-bond enhances enzyme inhibitory potency by 13- and 17-fold compared to the CH3 and CF3 analogues, respectively, providing insight into the deployment of this unique amino acid. | ||
| - | + | Potent Inhibitors of Hepatitis C Virus NS3 Protease: Employment of a Difluoromethyl Group as a Hydrogen-Bond Donor.,Zheng B, D'Andrea SV, Sun LQ, Wang AX, Chen Y, Hrnciar P, Friborg J, Falk P, Hernandez D, Yu F, Sheaffer AK, Knipe JO, Mosure K, Rajamani R, Good AC, Kish K, Tredup J, Klei HE, Paruchuri M, Ng A, Gao Q, Rampulla RA, Mathur A, Meanwell NA, McPhee F, Scola PM ACS Med Chem Lett. 2018 Jan 19;9(2):143-148. doi: 10.1021/acsmedchemlett.7b00503., eCollection 2018 Feb 8. PMID:29456803<ref>PMID:29456803</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| - | [[Category: Sack, J | + | <div class="pdbe-citations 6bqj" style="background-color:#fffaf0;"></div> |
| - | [[Category: | + | == References == |
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Klei, H E]] | ||
| + | [[Category: Sack, J S]] | ||
| + | [[Category: Hydrolase]] | ||
| + | [[Category: Serine protease]] | ||
| + | [[Category: Viral protein]] | ||
Revision as of 07:39, 21 March 2018
CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH TRIPEPTIDIC ACYL SULFONAMIDE INHIBITOR (COMPOUND 16)
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