6dv0
From Proteopedia
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| - | '''Unreleased structure''' | ||
| - | + | ==HIV-1 wild type protease with GRL-02815A, a thiochroman heterocycle with (S)-Boc-amine functionality as the P2 ligand== | |
| + | <StructureSection load='6dv0' size='340' side='right' caption='[[6dv0]], [[Resolution|resolution]] 1.20Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[6dv0]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6DV0 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6DV0 FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GA8:tert-butyl+[(4S)-6-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-3,4-dihydro-2H-1-benzothiopyran-4-yl]carbamate'>GA8</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene></td></tr> | ||
| + | <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[2ien|2ien]], [[6dv4|6dv4]]</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=6dv0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6dv0 OCA], [http://pdbe.org/6dv0 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6dv0 RCSB], [http://www.ebi.ac.uk/pdbsum/6dv0 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6dv0 ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | We describe the design, synthesis, and biological evaluation of a series of novel HIV-1 protease inhibitors with carboxamide derivatives as the P2 ligands. We have specifically designed aminothiochromane and aminotetrahydronaphthalene-based carboxamide ligands to promote hydrogen bonding and van der Waals interactions in the active site of HIV-1 protease. Inhibitors 4e and 4j have shown potent enzyme inhibitory and antiviral activity. High resolution X-ray crystal structures of 4d- and 4k-bound HIV-1 protease revealed molecular insights into the ligand-binding site interactions. | ||
| - | + | Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors incorporating aminothiochromane and aminotetrahydronaphthalene carboxamide derivatives as the P2 ligands.,Ghosh AK, Jadhav RD, Simpson H, Kovela S, Osswald H, Agniswamy J, Wang YF, Hattori SI, Weber IT, Mitsuya H Eur J Med Chem. 2018 Sep 18;160:171-182. doi: 10.1016/j.ejmech.2018.09.046. PMID:30340140<ref>PMID:30340140</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | + | </div> | |
| - | + | <div class="pdbe-citations 6dv0" style="background-color:#fffaf0;"></div> | |
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
[[Category: Agniswamy, J]] | [[Category: Agniswamy, J]] | ||
| - | [[Category: Weber, I | + | [[Category: Wang, Y F]] |
| + | [[Category: Weber, I T]] | ||
| + | [[Category: Antiviral protein]] | ||
| + | [[Category: Aspartic acid protease]] | ||
| + | [[Category: Design and synthesis]] | ||
| + | [[Category: Drug resistance]] | ||
| + | [[Category: Hiv-1 protease inhibitor of grl-02815a]] | ||
| + | [[Category: Hydrolase]] | ||
| + | [[Category: P2 ligand]] | ||
| + | [[Category: Thiochroman]] | ||
Revision as of 06:51, 31 October 2018
HIV-1 wild type protease with GRL-02815A, a thiochroman heterocycle with (S)-Boc-amine functionality as the P2 ligand
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