6ncj

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Current revision (14:47, 13 March 2024) (edit) (undo)
 
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<StructureSection load='6ncj' size='340' side='right'caption='[[6ncj]], [[Resolution|resolution]] 2.00&Aring;' scene=''>
<StructureSection load='6ncj' size='340' side='right'caption='[[6ncj]], [[Resolution|resolution]] 2.00&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[6ncj]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/9hiv1 9hiv1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6NCJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6NCJ FirstGlance]. <br>
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<table><tr><td colspan='2'>[[6ncj]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Human_immunodeficiency_virus_1 Human immunodeficiency virus 1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6NCJ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6NCJ FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=KJJ:(2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic+acid'>KJJ</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2&#8491;</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">pol ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=11676 9HIV1])</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=KJJ:(2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic+acid'>KJJ</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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=6ncj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6ncj OCA], [http://pdbe.org/6ncj PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6ncj RCSB], [http://www.ebi.ac.uk/pdbsum/6ncj PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6ncj ProSAT]</span></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=6ncj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6ncj OCA], [https://pdbe.org/6ncj PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6ncj RCSB], [https://www.ebi.ac.uk/pdbsum/6ncj PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6ncj ProSAT]</span></td></tr>
</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/F2WR52_9HIV1 F2WR52_9HIV1]
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A series of 5,6,7,8-tetrahydro-1,6-naphthyridine derivatives targeting the allosteric lens epithelium-derived growth factor (LEDGF) binding site on HIV-1 integrase was prepared and screened for activity against HIV-1 infection in cell culture. HIV-1 integrase, one of three enzymes encoded in the viral genome, presents an attractive target for antiviral chemotherapy. Small molecules that bind within the LEDGF binding site promote aberrant multimerization of the integrase enzyme and are of significant interest as a new class of HIV-1 replication inhibitors. SAR studies of the 5,6,7,8-tetrahydro-1,6-naphthyridine series that led to identification of an N-propyl phenyl group as a preferred substituent are presented. Lead compounds from the series were profiled in rat pharmacokinetic studies.
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5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives as Potent Allosteric Site HIV-1 Integrase Inhibitors.,Peese K, Allard C, Connolly T, Johnson B, Li C, Patel M, Sorensen M, Walker M, Meanwell NA, McAuliffe B, Minassian B, Krystal M, Parker D, Lewis HA, Kish K, Zhang P, Nolte RT, Simmermacher J, Jenkins S, Cianci C, Naidu BN J Med Chem. 2019 Jan 4. doi: 10.1021/acs.jmedchem.8b01473. PMID:30609350<ref>PMID:30609350</ref>
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==See Also==
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*[[Retroviral integrase 3D structures|Retroviral integrase 3D structures]]
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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 6ncj" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Human immunodeficiency virus 1]]
[[Category: Large Structures]]
[[Category: Large Structures]]
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[[Category: Nolte, R T]]
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[[Category: Nolte RT]]
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[[Category: Catalytic]]
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[[Category: Inhibitor]]
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[[Category: Integrase]]
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[[Category: Viral protein]]
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Current revision

Structure of HIV-1 Integrase with potent 5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives Allosteric Site Inhibitors

PDB ID 6ncj

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