5wlo
From Proteopedia
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| - | '''Unreleased structure''' | ||
| - | + | ==a novel 13-ring macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands== | |
| + | <StructureSection load='5wlo' size='340' side='right' caption='[[5wlo]], [[Resolution|resolution]] 1.27Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[5wlo]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WLO OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5WLO 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=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=GR7:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl+{(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate'>GR7</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">[[3i6o|3i6o]]</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=5wlo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wlo OCA], [http://pdbe.org/5wlo PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5wlo RCSB], [http://www.ebi.ac.uk/pdbsum/5wlo PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5wlo ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Design, synthesis, and evaluation of a new class of HIV-1 protease inhibitors containing diverse flexible macrocyclic P1'-P2' tethers are reported. Inhibitor 5a with a pyrrolidinone-derived macrocycle exhibited favorable enzyme inhibitory and antiviral activity (Ki=13.2nM, IC50=22nM). Further incorporation of heteroatoms in the macrocyclic skeleton provided macrocyclic inhibitors 5m and 5o. These compounds showed excellent HIV-1 protease inhibitory (Ki=62pM and 14pM, respectively) and antiviral activity (IC50=5.3nM and 2.0nM, respectively). Inhibitor 5o also remained highly potent against a DRV-resistant HIV-1 variant. | ||
| - | + | Design, synthesis, X-ray studies, and biological evaluation of novel macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands.,Ghosh AK, Sean Fyvie W, Brindisi M, Steffey M, Agniswamy J, Wang YF, Aoki M, Amano M, Weber IT, Mitsuya H Bioorg Med Chem Lett. 2017 Sep 6. pii: S0960-894X(17)30892-2. doi:, 10.1016/j.bmcl.2017.09.003. PMID:28958624<ref>PMID:28958624</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | + | </div> | |
| - | + | <div class="pdbe-citations 5wlo" style="background-color:#fffaf0;"></div> | |
| - | + | == References == | |
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
[[Category: Agniswamy, J]] | [[Category: Agniswamy, J]] | ||
| + | [[Category: Wang, Y F]] | ||
| + | [[Category: Weber, I T]] | ||
| + | [[Category: Drug resistance]] | ||
| + | [[Category: Hiv protease]] | ||
| + | [[Category: Hydrolase]] | ||
| + | [[Category: Hydrolase-hydrolase inhibitor complex]] | ||
| + | [[Category: Macrocyclic inhibitor]] | ||
| + | [[Category: P1'- p2' ligand]] | ||
Revision as of 06:57, 11 October 2017
a novel 13-ring macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands
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