5kgx
From Proteopedia
(Difference between revisions)
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| - | '''Unreleased structure''' | ||
| - | + | ==HIV1 catalytic core domain in complex with an inhibitor (2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid== | |
| + | <StructureSection load='5kgx' size='340' side='right' caption='[[5kgx]], [[Resolution|resolution]] 2.67Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[5kgx]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5KGX OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5KGX FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6SK:(3~{S},3~{S},4~{S})-4-AZANYL-6-CHLORANYL-3-(3-CHLOROPHENYL)-1-(2,2-DIMETHYLPROPYL)SPIRO[1~{H}-INDOLE-3,2-PYRROLIDINE]-2-ONE'>6SK</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr> | ||
| + | <tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=CAF:S-DIMETHYLARSINOYL-CYSTEINE'>CAF</scene></td></tr> | ||
| + | <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5kgw|5kgw]]</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=5kgx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5kgx OCA], [http://pdbe.org/5kgx PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5kgx RCSB], [http://www.ebi.ac.uk/pdbsum/5kgx PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5kgx ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Employing a scaffold hopping approach, a series of allosteric HIV-1 integrase (IN) inhibitors (ALLINIs) have been synthesized based on an indole scaffold. These compounds incorporate the key elements utilized in quinoline-based ALLINIs for binding to the IN dimer interface at the principal LEDGF/p75 binding pocket. The most potent of these compounds displayed good activity in the LEDGF/p75 dependent integration assay (IC50=4.5muM) and, as predicted based on the geometry of the five- versus six-membered ring, retained activity against the A128T IN mutant that confers resistance to many quinoline-based ALLINIs. | ||
| - | + | Indole-based allosteric inhibitors of HIV-1 integrase.,Patel PA, Kvaratskhelia N, Mansour Y, Antwi J, Feng L, Koneru P, Kobe MJ, Jena N, Shi G, Mohamed MS, Li C, Kessl JJ, Fuchs JR Bioorg Med Chem Lett. 2016 Oct 1;26(19):4748-52. doi: 10.1016/j.bmcl.2016.08.037., Epub 2016 Aug 13. PMID:27568085<ref>PMID:27568085</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| + | <div class="pdbe-citations 5kgx" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Feng, L]] | ||
| + | [[Category: Kobe, M]] | ||
| + | [[Category: Kvaratskhelia, M]] | ||
| + | [[Category: Integrase allini]] | ||
| + | [[Category: Nucleic acid binding]] | ||
| + | [[Category: Transferase-transferase inhibitor complex]] | ||
Revision as of 17:21, 19 October 2016
HIV1 catalytic core domain in complex with an inhibitor (2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
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