6lmq

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'''Unreleased structure'''
 
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The entry 6lmq is ON HOLD until Paper Publication
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==Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methanesulfonamido-2,3',4',5-tetramethyl-[1,1'-biphenyl]-4-yl]acetic acid==
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<StructureSection load='6lmq' size='340' side='right'caption='[[6lmq]], [[Resolution|resolution]] 2.10&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6LMQ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6LMQ FirstGlance]. <br>
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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]] 2.1&#8491;</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=940:(2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic+acid'>940</scene>, <scene name='pdbligand=CAF:S-DIMETHYLARSINOYL-CYSTEINE'>CAF</scene>, <scene name='pdbligand=PGE:TRIETHYLENE+GLYCOL'>PGE</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'>[https://proteopedia.org/fgij/fg.htm?mol=6lmq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6lmq OCA], [https://pdbe.org/6lmq PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6lmq RCSB], [https://www.ebi.ac.uk/pdbsum/6lmq PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6lmq ProSAT]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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We report herein the discovery of novel integrase-LEDGF/p75 allosteric inhibitors (INLAIs) based on a benzene scaffold 3. This scaffold can extend substituents from the C1 position unlike the common pyridine scaffolds 2. Structure-activity relationship studies showed that the sulfonamide linker at the C1 position was important for the antiviral activity. Interaction between sulfonamide and Q95 was observed by X-ray crystallography. Compound 31h showed more potent antiviral activity (EC50 (NL432) = 3.9 nM) than BI-224436 (EC50 (NL432) = 56 nM), suggesting the potential of the newly designed scaffold 3.
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Authors: Sugiyama, S., Iwaki, T., Tamura, Y., Tomita, K., Matsuoka, E., Arita, S., Seki, T., Yoshinaga, T., Kawasuji, T.
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Discovery of novel integrase-LEDGF/p75 allosteric inhibitors based on a benzene scaffold.,Sugiyama S, Iwaki T, Tamura Y, Tomita K, Matsuoka E, Arita S, Seki T, Yoshinaga T, Kawasuji T Bioorg Med Chem. 2020 Sep 1;28(17):115643. doi: 10.1016/j.bmc.2020.115643. Epub, 2020 Jul 10. PMID:32773094<ref>PMID:32773094</ref>
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Description: Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methanesulfonamido-2,3',4',5-tetramethyl-[1,1'-biphenyl]-4-yl]acetic acid
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[Category: Unreleased Structures]]
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</div>
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[[Category: Tomita, K]]
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<div class="pdbe-citations 6lmq" style="background-color:#fffaf0;"></div>
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[[Category: Iwaki, T]]
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[[Category: Kawasuji, T]]
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==See Also==
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[[Category: Matsuoka, E]]
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*[[Retroviral integrase 3D structures|Retroviral integrase 3D structures]]
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[[Category: Seki, T]]
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== References ==
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[[Category: Arita, S]]
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<references/>
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[[Category: Tamura, Y]]
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__TOC__
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[[Category: Yoshinaga, T]]
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</StructureSection>
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[[Category: Sugiyama, S]]
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[[Category: Large Structures]]
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[[Category: Arita S]]
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[[Category: Iwaki T]]
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[[Category: Kawasuji T]]
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[[Category: Matsuoka E]]
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[[Category: Seki T]]
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[[Category: Sugiyama S]]
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[[Category: Tamura Y]]
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[[Category: Tomita K]]
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[[Category: Yoshinaga T]]

Current revision

Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methanesulfonamido-2,3',4',5-tetramethyl-[1,1'-biphenyl]-4-yl]acetic acid

PDB ID 6lmq

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