6lmi

From Proteopedia

(Difference between revisions)
Jump to: navigation, search
m (Protected "6lmi" [edit=sysop:move=sysop])
Current revision (12:50, 6 November 2024) (edit) (undo)
 
(3 intermediate revisions not shown.)
Line 1: Line 1:
-
'''Unreleased structure'''
 
-
The entry 6lmi is ON HOLD
+
==Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-6-methanesulfonamido-2,3',4',5-tetramethyl-[1,1'-biphenyl]-4-yl]acetic acid==
 +
<StructureSection load='6lmi' size='340' side='right'caption='[[6lmi]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
 +
== Structural highlights ==
 +
<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6LMI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6LMI FirstGlance]. <br>
 +
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.5&#8491;</td></tr>
 +
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CAF:S-DIMETHYLARSINOYL-CYSTEINE'>CAF</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=EJ9:(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic+acid'>EJ9</scene>, <scene name='pdbligand=PGE:TRIETHYLENE+GLYCOL'>PGE</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
 +
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=6lmi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6lmi OCA], [https://pdbe.org/6lmi PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6lmi RCSB], [https://www.ebi.ac.uk/pdbsum/6lmi PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6lmi ProSAT]</span></td></tr>
 +
</table>
 +
<div style="background-color:#fffaf0;">
 +
== Publication Abstract from PubMed ==
 +
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.
-
Authors: Sugiyama, S., Iwaki, T., Tamura, Y., Tomita, K., Matsuoka, E., Arita, S., Seki, T., Yoshinaga, T., Kawasuji, T.
+
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>
-
Description: Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-6-methanesulfonamido-2,3',4',5-tetramethyl-[1,1'-biphenyl]-4-yl]acetic acid
+
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-
[[Category: Unreleased Structures]]
+
</div>
-
[[Category: Kawasuji, T]]
+
<div class="pdbe-citations 6lmi" style="background-color:#fffaf0;"></div>
-
[[Category: Matsuoka, E]]
+
 
-
[[Category: Arita, S]]
+
==See Also==
-
[[Category: Tamura, Y]]
+
*[[Retroviral integrase 3D structures|Retroviral integrase 3D structures]]
-
[[Category: Sugiyama, S]]
+
== References ==
-
[[Category: Tomita, K]]
+
<references/>
-
[[Category: Iwaki, T]]
+
__TOC__
-
[[Category: Seki, T]]
+
</StructureSection>
-
[[Category: Yoshinaga, T]]
+
[[Category: Large Structures]]
 +
[[Category: Arita S]]
 +
[[Category: Iwaki T]]
 +
[[Category: Kawasuji T]]
 +
[[Category: Matsuoka E]]
 +
[[Category: Seki T]]
 +
[[Category: Sugiyama S]]
 +
[[Category: Tamura Y]]
 +
[[Category: Tomita K]]
 +
[[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-benzopyran-6-yl)-6-methanesulfonamido-2,3',4',5-tetramethyl-[1,1'-biphenyl]-4-yl]acetic acid

PDB ID 6lmi

Drag the structure with the mouse to rotate

Proteopedia Page Contributors and Editors (what is this?)

OCA

Retrieved from "http://52.214.119.220/wiki/index.php/6lmi"
Personal tools