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==EthR from Mycobacterium tuberculosis in complex with compound BDM14950==
==EthR from Mycobacterium tuberculosis in complex with compound BDM14950==
<StructureSection load='3o8h' size='340' side='right' caption='[[3o8h]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
<StructureSection load='3o8h' size='340' side='right'caption='[[3o8h]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[3o8h]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/"bacillus_tuberculosis"_(zopf_1883)_klein_1884 "bacillus tuberculosis" (zopf 1883) klein 1884]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3O8H OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3O8H FirstGlance]. <br>
<table><tr><td colspan='2'>[[3o8h]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Mycobacterium_tuberculosis Mycobacterium tuberculosis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3O8H OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3O8H FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=O8H:4-IODO-N-[(1-{2-OXO-2-[4-(3-THIOPHEN-2-YL-1,2,4-OXADIAZOL-5-YL)PIPERIDIN-1-YL]ETHYL}-1H-1,2,3-TRIAZOL-4-YL)METHYL]BENZENESULFONAMIDE'>O8H</scene></td></tr>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.9&#8491;</td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1u9n|1u9n]], [[3o8g|3o8g]]</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=O8H:4-IODO-N-[(1-{2-OXO-2-[4-(3-THIOPHEN-2-YL-1,2,4-OXADIAZOL-5-YL)PIPERIDIN-1-YL]ETHYL}-1H-1,2,3-TRIAZOL-4-YL)METHYL]BENZENESULFONAMIDE'>O8H</scene></td></tr>
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">ethR, MT3970, Rv3855 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=1773 "Bacillus tuberculosis" (Zopf 1883) Klein 1884])</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=3o8h FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3o8h OCA], [https://pdbe.org/3o8h PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3o8h RCSB], [https://www.ebi.ac.uk/pdbsum/3o8h PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3o8h ProSAT]</span></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=3o8h FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3o8h OCA], [http://pdbe.org/3o8h PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3o8h RCSB], [http://www.ebi.ac.uk/pdbsum/3o8h PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3o8h ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
[[http://www.uniprot.org/uniprot/ETHR_MYCTU ETHR_MYCTU]] Involved in the repression of the monooxygenase EthA which is responsible of the formation of the active metabolite of ethionamide (ETH).<ref>PMID:10869356</ref> <ref>PMID:10944230</ref>
[https://www.uniprot.org/uniprot/ETHR_MYCTU ETHR_MYCTU] Involved in the repression of the monooxygenase EthA which is responsible of the formation of the active metabolite of ethionamide (ETH).<ref>PMID:10869356</ref> <ref>PMID:10944230</ref>  
== Evolutionary Conservation ==
== Evolutionary Conservation ==
[[Image:Consurf_key_small.gif|200px|right]]
[[Image:Consurf_key_small.gif|200px|right]]
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</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=3o8h ConSurf].
</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=3o8h ConSurf].
<div style="clear:both"></div>
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
In situ click chemistry has been successfully applied to probe the ligand binding domain of EthR, a mycobacterial transcriptional regulator known to control the sensitivity of Mycobacterium tuberculosis to several antibiotics. Specific protein-templated ligands were generated in situ from one azide and six clusters of 10 acetylenic fragments. Comparative X-ray structures of EthR complexed with either clicked ligand BDM14950 or its azide precursor showed ligand-dependent conformational impacts on the protein architecture. This approach revealed two mobile phenylalanine residues that control the access to a previously hidden hydrophobic pocket that can be further exploited for the development of structurally diverse EthR inhibitors. This report shows that protein-directed in situ chemistry allows medicinal chemists to explore the conformational space of a ligand-binding pocket and is thus a valuable tool to guide drug design in the complex path of hit-to-lead processes.


Exploring Drug Target Flexibility Using in Situ Click Chemistry: Application to a Mycobacterial Transcriptional Regulator.,Willand N, Desroses M, Toto P, Dirie B, Lens Z, Villeret V, Rucktooa P, Locht C, Baulard A, Deprez B ACS Chem Biol. 2010 Aug 26. PMID:20704273<ref>PMID:20704273</ref>
==See Also==
 
*[[Tetracycline repressor protein 3D structures|Tetracycline repressor protein 3D structures]]
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 3o8h" style="background-color:#fffaf0;"></div>
== References ==
== References ==
<references/>
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Baulard, A]]
[[Category: Large Structures]]
[[Category: Deprez, B]]
[[Category: Mycobacterium tuberculosis]]
[[Category: Desroses, M]]
[[Category: Baulard A]]
[[Category: Diri, B]]
[[Category: Deprez B]]
[[Category: Lens, Z]]
[[Category: Desroses M]]
[[Category: Locht, C]]
[[Category: Diri B]]
[[Category: Rucktooa, P]]
[[Category: Lens Z]]
[[Category: Toto, P]]
[[Category: Locht C]]
[[Category: Villeret, V]]
[[Category: Rucktooa P]]
[[Category: Willand, N]]
[[Category: Toto P]]
[[Category: Dna]]
[[Category: Villeret V]]
[[Category: Tetr-family]]
[[Category: Willand N]]
[[Category: Transcription]]
[[Category: Transcriptional regulatory repressor]]

Latest revision as of 10:33, 21 February 2024

EthR from Mycobacterium tuberculosis in complex with compound BDM14950

3o8h, resolution 1.90Å

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