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<StructureSection load='7ajr' size='340' side='right'caption='[[7ajr]], [[Resolution|resolution]] 1.75&Aring;' scene=''>
<StructureSection load='7ajr' size='340' side='right'caption='[[7ajr]], [[Resolution|resolution]] 1.75&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[7ajr]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Pseudomonas_aeruginosa Pseudomonas aeruginosa]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7AJR OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7AJR FirstGlance]. <br>
<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7AJR OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7AJR FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=RJB:2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]ethanoic+acid'>RJB</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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]] 1.75&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=RJB:2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]ethanoic+acid'>RJB</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=7ajr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ajr OCA], [https://pdbe.org/7ajr PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ajr RCSB], [https://www.ebi.ac.uk/pdbsum/7ajr PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ajr ProSAT]</span></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=7ajr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ajr OCA], [https://pdbe.org/7ajr PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ajr RCSB], [https://www.ebi.ac.uk/pdbsum/7ajr PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ajr ProSAT]</span></td></tr>
</table>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Novel therapies are required to treat chronic bacterial infections in cystic fibrosis (CF) sufferers. The most common pathogen responsible for these infections is Pseudomonas aeruginosa, which persists within the lungs of CF sufferers despite intensive antibiotic treatment. P. aeruginosa elastase (also known as LasB or pseudolysin) is a key virulence determinant that contributes to the pathogenesis and persistence of P. aeruginosa infections in CF patients. The crucial role of LasB in pseudomonal virulence makes it a good target for the development of an adjuvant drug for CF treatment. Herein we discuss the discovery of a new series of LasB inhibitors by virtual screening and computer assisted drug design (CADD) and their optimization leading to compounds 29 and 39 (K i = 0.16 muM and 0.12 muM, respectively).
Virtual Screening Approach to Identifying a Novel and Tractable Series of Pseudomonas aeruginosa Elastase Inhibitors.,Leiris S, Davies DT, Sprynski N, Castandet J, Beyria L, Bodnarchuk MS, Sutton JM, Mullins TMG, Jones MW, Forrest AK, Pallin TD, Karunakar P, Martha SK, Parusharamulu B, Ramula R, Kotha V, Pottabathini N, Pothukanuri S, Lemonnier M, Everett M ACS Med Chem Lett. 2021 Jan 15;12(2):217-227. doi:, 10.1021/acsmedchemlett.0c00554. eCollection 2021 Feb 11. PMID:33603968<ref>PMID:33603968</ref>
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 7ajr" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Large Structures]]
[[Category: Large Structures]]
[[Category: Pseudomonas aeruginosa]]
[[Category: Behria L]]
[[Category: Behria, L]]
[[Category: Bodnarchuk MS]]
[[Category: Bodnarchuk, M S]]
[[Category: Castandet J]]
[[Category: Castandet, J]]
[[Category: Davies DT]]
[[Category: Davies, D T]]
[[Category: Everett M]]
[[Category: Everett, M]]
[[Category: Forrest AK]]
[[Category: Forrest, A K]]
[[Category: Jones MW]]
[[Category: Jones, M W]]
[[Category: Karunakar P]]
[[Category: Karunakar, P]]
[[Category: Kotha V]]
[[Category: Kotha, V]]
[[Category: Leiris S]]
[[Category: Leiris, S]]
[[Category: Lemonnier M]]
[[Category: Lemonnier, M]]
[[Category: Martha SK]]
[[Category: Martha, S K]]
[[Category: Mullins TMG]]
[[Category: Mullins, T M.G]]
[[Category: Pallin TD]]
[[Category: Pallin, T D]]
[[Category: Parusharamulu B]]
[[Category: Parusharamulu, B]]
[[Category: Pothukanuri S]]
[[Category: Pothukanuri, S]]
[[Category: Pottabathini N]]
[[Category: Pottabathini, N]]
[[Category: Ramula R]]
[[Category: Ramula, R]]
[[Category: Sprinsky N]]
[[Category: Sprinsky, N]]
[[Category: Sutton JM]]
[[Category: Sutton, J M]]
[[Category: Elastase]]
[[Category: Hydrolase]]
[[Category: Inhibitor]]

Latest revision as of 08:34, 17 October 2024

Virtual screening approach leading to the identification of a novel and tractable series of Pseudomonas aeruginosa elastase inhibitors

7ajr, resolution 1.75Å

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