7ajr - Revision history

OCA at 12:10, 1 February 2024

OCA — Thu, 01 Feb 2024 12:10:33 GMT

←Older revision		Revision as of 12:10, 1 February 2024
Line 4:		Line 4:
	== 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'>[[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>
-	</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]] 1.75Å</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>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/E3ULB4_PSEAI E3ULB4_PSEAI]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 22:		Line 25:
	[[Category: Large Structures]]		[[Category: Large Structures]]
	[[Category: Pseudomonas aeruginosa]]		[[Category: Pseudomonas aeruginosa]]
-	[[Category: Behria, L]]	+	[[Category: Behria L]]
-	[[Category: Bodnarchuk~~, M S~~]]	+	[[Category: Bodnarchuk MS]]
-	[[Category: Castandet, J]]	+	[[Category: Castandet J]]
-	[[Category: Davies~~, D T~~]]	+	[[Category: Davies DT]]
-	[[Category: Everett, M]]	+	[[Category: Everett M]]
-	[[Category: Forrest~~, A K~~]]	+	[[Category: Forrest AK]]
-	[[Category: Jones~~, M W~~]]	+	[[Category: Jones MW]]
-	[[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~~, S K~~]]	+	[[Category: Martha SK]]
-	[[Category: Mullins~~, T M.G~~]]	+	[[Category: Mullins TMG]]
-	[[Category: Pallin~~, T D~~]]	+	[[Category: Pallin TD]]
-	[[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~~, J M]]~~	+	[[Category: Sutton JM]]
-	~~[[Category: Elastase]]~~	+
-	~~[[Category: Hydrolase]]~~	+
-	~~[[Category: Inhibitor~~]]	+

OCA at 15:00, 3 March 2021

OCA — Wed, 03 Mar 2021 15:00:39 GMT

←Older revision		Revision as of 15:00, 3 March 2021
Line 1:		Line 1:

	==Virtual screening approach leading to the identification of a novel and tractable series of Pseudomonas aeruginosa elastase inhibitors==		==Virtual screening approach leading to the identification of a novel and tractable series of Pseudomonas aeruginosa elastase inhibitors==
-	<StructureSection load='7ajr' size='340' side='right'caption='[[7ajr]]' scene=''>	+	<StructureSection load='7ajr' size='340' side='right'caption='[[7ajr]], [[Resolution\|resolution]] 1.75Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<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>	+	<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>
-	</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>	+	</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>
	</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®/PubMed®, 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: Behria L]]	+	[[Category: Pseudomonas aeruginosa]]
-	[[Category: Bodnarchuk MS]]	+	[[Category: Behria, L]]
-	[[Category: Castandet J]]	+	[[Category: Bodnarchuk, M S]]
-	[[Category: Davies DT]]	+	[[Category: Castandet, J]]
-	[[Category: Everett M]]	+	[[Category: Davies, D T]]
-	[[Category: Forrest AK]]	+	[[Category: Everett, M]]
-	[[Category: Jones MW]]	+	[[Category: Forrest, A K]]
-	[[Category: Karunakar P]]	+	[[Category: Jones, M W]]
-	[[Category: Kotha V]]	+	[[Category: Karunakar, P]]
-	[[Category: Leiris S]]	+	[[Category: Kotha, V]]
-	[[Category: Lemonnier M]]	+	[[Category: Leiris, S]]
-	[[Category: Martha SK]]	+	[[Category: Lemonnier, M]]
-	[[Category: Mullins ~~TMG~~]]	+	[[Category: Martha, S K]]
-	[[Category: Pallin TD]]	+	[[Category: Mullins, T M.G]]
-	[[Category: Parusharamulu B]]	+	[[Category: Pallin, T D]]
-	[[Category: Pothukanuri S]]	+	[[Category: Parusharamulu, B]]
-	[[Category: Pottabathini N]]	+	[[Category: Pothukanuri, S]]
-	[[Category: Ramula R]]	+	[[Category: Pottabathini, N]]
-	[[Category: Sprinsky N]]	+	[[Category: Ramula, R]]
-	[[Category: Sutton JM]]	+	[[Category: Sprinsky, N]]
		+	[[Category: Sutton, J M]]
		+	[[Category: Elastase]]
		+	[[Category: Hydrolase]]
		+	[[Category: Inhibitor]]

OCA at 10:58, 10 February 2021

OCA — Wed, 10 Feb 2021 10:58:18 GMT

←Older revision		Revision as of 10:58, 10 February 2021
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 7ajr ~~is ON HOLD until Paper Publication~~	+	==Virtual screening approach leading to the identification of a novel and tractable series of Pseudomonas aeruginosa elastase inhibitors==
-		+	<StructureSection load='7ajr' size='340' side='right'caption='[[7ajr]]' scene=''>
-	~~Authors~~: ~~Leiris, S~~.~~, Davies, D~~.T.~~, Sprinsky, N~~.~~, Castandet, J~~.~~, Behria, L~~.~~, Bodnarchuk, M~~.S.~~, Sutton, J.M~~., ~~Mullins, T~~.M.G., ~~Jones, M.W~~., ~~Forrest, A~~.K.~~, Pallin, T.D~~., ~~Karunakar, P~~.~~, Martha, S~~.K., ~~Parusharamulu, B~~.~~, Ramula, R., Kotha, V., Pottabathini, N., Pothukanuri, S., Lemonnier, M., Everett, M~~.	+	== Structural highlights ==
-		+	<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>
-	~~Description: Virtual screening approach leading to the identification of a novel and tractable series of Pseudomonas aeruginosa elastase inhibitors~~	+	</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>
-	[[Category: ~~Unreleased~~ Structures]]	+	</table>
-	[[Category: ~~Kotha, V~~]]	+	__TOC__
-	[[Category: ~~Sutton, J.M~~]]	+	</StructureSection>
-	[[Category: ~~Bodnarchuk, M.S~~]]	+	[[Category: Large Structures]]
-	[[Category: ~~Everett, M~~]]	+	[[Category: Behria L]]
-	[[Category: ~~Ramula, R~~]]	+	[[Category: Bodnarchuk MS]]
-	[[Category: ~~Leiris, S~~]]	+	[[Category: Castandet J]]
-	[[Category: ~~Pothukanuri, S~~]]	+	[[Category: Davies DT]]
-	[[Category: ~~Pallin, T.D~~]]	+	[[Category: Everett M]]
-	[[Category: ~~Castandet, J~~]]	+	[[Category: Forrest AK]]
-	[[Category: ~~Jones, M.W~~]]	+	[[Category: Jones MW]]
-	[[Category: ~~Karunakar, P~~]]	+	[[Category: Karunakar P]]
-	[[Category: ~~Behria, L~~]]	+	[[Category: Kotha V]]
-	[[Category: ~~Sprinsky, N~~]]	+	[[Category: Leiris S]]
-	[[Category: ~~Mullins, T.M.G~~]]	+	[[Category: Lemonnier M]]
-	[[Category: ~~Davies, D.T~~]]	+	[[Category: Martha SK]]
-	[[Category: ~~Pottabathini, N~~]]	+	[[Category: Mullins TMG]]
-	[[Category: ~~Martha, S.K~~]]	+	[[Category: Pallin TD]]
-	[[Category: ~~Parusharamulu, B~~]]	+	[[Category: Parusharamulu B]]
-	[[Category: ~~Lemonnier, M~~]]	+	[[Category: Pothukanuri S]]
-	[[Category: ~~Forrest, A.K~~]]	+	[[Category: Pottabathini N]]
		+	[[Category: Ramula R]]
		+	[[Category: Sprinsky N]]
		+	[[Category: Sutton JM]]

OCA: Protected "7ajr" [edit=sysop:move=sysop]

OCA — Wed, 07 Oct 2020 04:27:55 GMT

Protected "7ajr" [edit=sysop:move=sysop]

←Older revision

Revision as of 04:27, 7 October 2020

OCA: New page: '''Unreleased structure''' The entry 7ajr is ON HOLD until Paper Publication Authors: Leiris, S., Davies, D.T., Sprinsky, N., Castandet, J., Behria, L., Bodnarchuk, M.S., Sutton, J.M., ...

OCA — Wed, 07 Oct 2020 04:27:54 GMT

New page: '''Unreleased structure''' The entry 7ajr is ON HOLD until Paper Publication Authors: Leiris, S., Davies, D.T., Sprinsky, N., Castandet, J., Behria, L., Bodnarchuk, M.S., Sutton, J.M., ...

New page

'''Unreleased structure'''

The entry 7ajr is ON HOLD until Paper Publication

Authors: Leiris, S., Davies, D.T., Sprinsky, N., Castandet, J., Behria, L., Bodnarchuk, M.S., Sutton, J.M., Mullins, T.M.G., Jones, M.W., Forrest, A.K., Pallin, T.D., Karunakar, P., Martha, S.K., Parusharamulu, B., Ramula, R., Kotha, V., Pottabathini, N., Pothukanuri, S., Lemonnier, M., Everett, M.

Description: Virtual screening approach leading to the identification of a novel and tractable series of Pseudomonas aeruginosa elastase inhibitors
[[Category: Unreleased Structures]]
[[Category: Kotha, V]]
[[Category: Sutton, J.M]]
[[Category: Bodnarchuk, M.S]]
[[Category: Everett, M]]
[[Category: Ramula, R]]
[[Category: Leiris, S]]
[[Category: Pothukanuri, S]]
[[Category: Pallin, T.D]]
[[Category: Castandet, J]]
[[Category: Jones, M.W]]
[[Category: Karunakar, P]]
[[Category: Behria, L]]
[[Category: Sprinsky, N]]
[[Category: Mullins, T.M.G]]
[[Category: Davies, D.T]]
[[Category: Pottabathini, N]]
[[Category: Martha, S.K]]
[[Category: Parusharamulu, B]]
[[Category: Lemonnier, M]]
[[Category: Forrest, A.K]]