6nll - Revision history

OCA at 06:55, 11 October 2023

OCA — Wed, 11 Oct 2023 06:55:52 GMT

←Older revision		Revision as of 06:55, 11 October 2023
Line 3:		Line 3:
	<StructureSection load='6nll' size='340' side='right'caption='[[6nll]], [[Resolution\|resolution]] 1.80Å' scene=''>		<StructureSection load='6nll' size='340' side='right'caption='[[6nll]], [[Resolution\|resolution]] 1.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6nll]] is a 12 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Pseae Pseae~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6NLL OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=6NLL FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6nll]] is a 12 chain structure with sequence from [https://en.wikipedia.org/wiki/Pseudomonas_aeruginosa_PAO1 Pseudomonas aeruginosa PAO1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6NLL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6NLL FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FE2:FE+(II)+ION'>FE2</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=KT4:4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione'>KT4</scene>, <scene name='pdbligand=PG4:TETRAETHYLENE+GLYCOL'>PG4</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]] 1.8Å</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">bfrB, PA3531 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=208964 PSEAE])</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=FE2:FE+(II)+ION'>FE2</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=KT4:4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione'>KT4</scene>, <scene name='pdbligand=PG4:TETRAETHYLENE+GLYCOL'>PG4</scene></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Ferroxidase Ferroxidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.16.3.1 1.16.3.1] </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=6nll FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6nll OCA], [https://pdbe.org/6nll PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6nll RCSB], [https://www.ebi.ac.uk/pdbsum/6nll PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6nll 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=6nll FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6nll OCA], [~~http~~://pdbe.org/6nll PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6nll RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6nll PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6nll ProSAT]</span></td></tr>	+
	</table>		</table>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/Q9HY79_PSEAE Q9HY79_PSEAE]] Iron-storage protein (By similarity). Iron-storage protein, whose ferroxidase center binds Fe(2+) ions, oxidizes them by dioxygen to Fe(3+), and participates in the subsequent Fe(3+) oxide mineral core formation within the central cavity of the protein complex (By similarity).[PIRNR:PIRNR002560]	+	[https://www.uniprot.org/uniprot/Q9HY79_PSEAE Q9HY79_PSEAE] Iron-storage protein (By similarity). Iron-storage protein, whose ferroxidase center binds Fe(2+) ions, oxidizes them by dioxygen to Fe(3+), and participates in the subsequent Fe(3+) oxide mineral core formation within the central cavity of the protein complex (By similarity).[PIRNR:PIRNR002560]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
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	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Ferroxidase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Pseae~~]]	+	[[Category: Pseudomonas aeruginosa PAO1]]
-	[[Category: Battaile~~, K P~~]]	+	[[Category: Battaile KP]]
-	[[Category: Bunce~~, R A~~]]	+	[[Category: Bunce RA]]
-	[[Category: Gnanasekaran~~, K K~~]]	+	[[Category: Gnanasekaran KK]]
-	[[Category: Lovell, S]]	+	[[Category: Lovell S]]
-	[[Category: Nammalwar, B]]	+	[[Category: Nammalwar B]]
-	[[Category: Punchi-Hewage, A]]	+	[[Category: Punchi-Hewage A]]
-	[[Category: Reitz~~, A B~~]]	+	[[Category: Reitz AB]]
-	[[Category: Rivera, M]]	+	[[Category: Rivera M]]
-	[[Category: Yao, H]]	+	[[Category: Yao H]]
-	~~[[Category: Electron transport]]~~	+
-	~~[[Category: Iron binding]]~~	+
-	~~[[Category: Iron mobilization]]~~	+
-	~~[[Category: Iron storage]]~~	+
-	~~[[Category: Oxidoreductase]]~~	+
-	~~[[Category: Protein-protein interaction inhibitor~~]]	+

OCA at 08:59, 27 November 2019

OCA — Wed, 27 Nov 2019 08:59:09 GMT

←Older revision		Revision as of 08:59, 27 November 2019
Line 20:		Line 20:
	</div>		</div>
	<div class="pdbe-citations 6nll" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 6nll" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Ferritin 3D structures\|Ferritin 3D structures]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 06:34, 19 June 2019

OCA — Wed, 19 Jun 2019 06:34:00 GMT

←Older revision		Revision as of 06:34, 19 June 2019
Line 3:		Line 3:
	<StructureSection load='6nll' size='340' side='right'caption='[[6nll]], [[Resolution\|resolution]] 1.80Å' scene=''>		<StructureSection load='6nll' size='340' side='right'caption='[[6nll]], [[Resolution\|resolution]] 1.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6nll]] is a 12 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6NLL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6NLL FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6nll]] is a 12 chain structure with sequence from [http://en.wikipedia.org/wiki/Pseae Pseae]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6NLL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6NLL FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FE2:FE+(II)+ION'>FE2</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=KT4:4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione'>KT4</scene>, <scene name='pdbligand=PG4:TETRAETHYLENE+GLYCOL'>PG4</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FE2:FE+(II)+ION'>FE2</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=KT4:4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione'>KT4</scene>, <scene name='pdbligand=PG4:TETRAETHYLENE+GLYCOL'>PG4</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">bfrB, PA3531 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=208964 PSEAE])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Ferroxidase Ferroxidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.16.3.1 1.16.3.1] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Ferroxidase Ferroxidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.16.3.1 1.16.3.1] </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=6nll FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6nll OCA], [http://pdbe.org/6nll PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6nll RCSB], [http://www.ebi.ac.uk/pdbsum/6nll PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6nll 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=6nll FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6nll OCA], [http://pdbe.org/6nll PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6nll RCSB], [http://www.ebi.ac.uk/pdbsum/6nll PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6nll ProSAT]</span></td></tr>
Line 25:		Line 26:
	[[Category: Ferroxidase]]		[[Category: Ferroxidase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
		+	[[Category: Pseae]]
	[[Category: Battaile, K P]]		[[Category: Battaile, K P]]
	[[Category: Bunce, R A]]		[[Category: Bunce, R A]]

OCA at 11:22, 10 May 2019

OCA — Fri, 10 May 2019 11:22:12 GMT

←Older revision		Revision as of 11:22, 10 May 2019
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 6nll is ~~ON HOLD~~ ~~until Paper~~ Publication	+	==1.80 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 14)==
		+	<StructureSection load='6nll' size='340' side='right'caption='[[6nll]], [[Resolution\|resolution]] 1.80Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[6nll]] is a 12 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6NLL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6NLL FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=FE2:FE+(II)+ION'>FE2</scene>, <scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=KT4:4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione'>KT4</scene>, <scene name='pdbligand=PG4:TETRAETHYLENE+GLYCOL'>PG4</scene></td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Ferroxidase Ferroxidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.16.3.1 1.16.3.1] </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=6nll FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6nll OCA], [http://pdbe.org/6nll PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6nll RCSB], [http://www.ebi.ac.uk/pdbsum/6nll PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6nll ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/Q9HY79_PSEAE Q9HY79_PSEAE]] Iron-storage protein (By similarity). Iron-storage protein, whose ferroxidase center binds Fe(2+) ions, oxidizes them by dioxygen to Fe(3+), and participates in the subsequent Fe(3+) oxide mineral core formation within the central cavity of the protein complex (By similarity).[PIRNR:PIRNR002560]
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The iron storage protein bacterioferritin (BfrB) is central to bacterial iron homeostasis. The mobilization of iron from BfrB, which requires binding by a cognate ferredoxin (Bfd), is essential to the regulation of cytosolic iron levels in P. aeruginosa. This paper describes the structure-guided development of small molecule inhibitors of the BfrB-Bfd protein-protein interaction. The process was initiated by screening a fragment library and followed by obtaining the structure of a fragment hit bound to BfrB. The structural insights were used to develop a series of 4-(benzylamino)- and 4-((3-phenylpropyl)amino)-isoindoline-1,3-dione analogs that selectively bind BfrB at the Bfd binding site. Challenging P. aeruginosa cells with the 4-substituted isoindoline analogs revealed a dose-dependent growth phenotype. Further investigation determined that the analogs elicit a pyoverdin hyperproduction phenotype that is consistent with blockade of the BfrB-Bfd interaction and ensuing irreversible accumulation of iron in BfrB, with concomitant depletion of iron in the cytosol. The irreversible accumulation of iron in BfrB prompted by the 4-substituted isoindoline analogs was confirmed by visualization of BfrB-iron in P. aeruginosa cell lysates separated on native PAGE gels and stained for iron with Ferene S. Challenging P. aeruginosa cultures with a combination of commercial fluoroquinolone and our isoindoline analogs results in significantly lower cell survival relative to treatment with either antibiotic or analog alone. Collectively, these findings furnish proof of concept for the usefulness of small molecule probes designed to dysregulate bacterial iron homeostasis by targeting a protein-protein interaction pivotal for iron storage in the bacterial cell.

-	~~Authors: Lovell, S~~., Punchi-Hewage~~, A., Battaile, K.P.~~, Yao, H., Nammalwar, B., Gnanasekaran, ~~K.K.~~, Bunce, ~~R.A.~~, Reitz~~, A.B.~~, Rivera, M.	+	Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.,Punchi Hewage AND, Yao H, Nammalwar B, Gnanasekaran KK, Lovell S, Bunce RA, Eshelman K, Phaniraj SM, Lee MM, Peterson BR, Battaile KP, Reitz AB, Rivera M J Am Chem Soc. 2019 May 9. doi: 10.1021/jacs.9b00394. PMID:31038945<ref>PMID:31038945</ref>

-	~~Description: 1~~.~~80 A resolution structure~~ of ~~WT BfrB from Pseudomonas aeruginosa in complex with a protein~~-~~protein interaction inhibitor (analog 14)~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
-	[[Category: Battaile, K.P]]	+	<div class="pdbe-citations 6nll" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Ferroxidase]]
		+	[[Category: Large Structures]]
		+	[[Category: Battaile, K P]]
		+	[[Category: Bunce, R A]]
		+	[[Category: Gnanasekaran, K K]]
	[[Category: Lovell, S]]		[[Category: Lovell, S]]
		+	[[Category: Nammalwar, B]]
		+	[[Category: Punchi-Hewage, A]]
		+	[[Category: Reitz, A B]]
	[[Category: Rivera, M]]		[[Category: Rivera, M]]
	[[Category: Yao, H]]		[[Category: Yao, H]]
-	[[Category: ~~Reitz, A.B~~]]	+	[[Category: Electron transport]]
-	[[Category: ~~Punchi-Hewage, A~~]]	+	[[Category: Iron binding]]
-	[[Category: ~~Gnanasekaran, K.K~~]]	+	[[Category: Iron mobilization]]
-	[[Category: ~~Nammalwar, B~~]]	+	[[Category: Iron storage]]
-	[[Category: ~~Bunce, R.A~~]]	+	[[Category: Oxidoreductase]]
		+	[[Category: Protein-protein interaction inhibitor]]

OCA at 06:34, 30 January 2019

OCA — Wed, 30 Jan 2019 06:34:41 GMT

←Older revision		Revision as of 06:34, 30 January 2019
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 6nll is ON HOLD	+	The entry 6nll is ON HOLD until Paper Publication

	Authors: Lovell, S., Punchi-Hewage, A., Battaile, K.P., Yao, H., Nammalwar, B., Gnanasekaran, K.K., Bunce, R.A., Reitz, A.B., Rivera, M.		Authors: Lovell, S., Punchi-Hewage, A., Battaile, K.P., Yao, H., Nammalwar, B., Gnanasekaran, K.K., Bunce, R.A., Reitz, A.B., Rivera, M.
Line 8:		Line 8:
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
	[[Category: Battaile, K.P]]		[[Category: Battaile, K.P]]
-	[[Category: Punchi-Hewage, A]]
-	[[Category: Gnanasekaran, K.K]]
-	[[Category: Nammalwar, B]]
	[[Category: Lovell, S]]		[[Category: Lovell, S]]
	[[Category: Rivera, M]]		[[Category: Rivera, M]]
-	[[Category: Bunce, R.A]]
	[[Category: Yao, H]]		[[Category: Yao, H]]
	[[Category: Reitz, A.B]]		[[Category: Reitz, A.B]]
		+	[[Category: Punchi-Hewage, A]]
		+	[[Category: Gnanasekaran, K.K]]
		+	[[Category: Nammalwar, B]]
		+	[[Category: Bunce, R.A]]

OCA: Protected "6nll" [edit=sysop:move=sysop]

OCA — Wed, 16 Jan 2019 10:44:36 GMT

Protected "6nll" [edit=sysop:move=sysop]

←Older revision

Revision as of 10:44, 16 January 2019

OCA: New page: '''Unreleased structure''' The entry 6nll is ON HOLD Authors: Lovell, S., Punchi-Hewage, A., Battaile, K.P., Yao, H., Nammalwar, B., Gnanasekaran, K.K., Bunce, R.A., Reitz, A.B., Rivera...

OCA — Wed, 16 Jan 2019 10:44:35 GMT

New page: '''Unreleased structure''' The entry 6nll is ON HOLD Authors: Lovell, S., Punchi-Hewage, A., Battaile, K.P., Yao, H., Nammalwar, B., Gnanasekaran, K.K., Bunce, R.A., Reitz, A.B., Rivera...

New page

'''Unreleased structure'''

The entry 6nll is ON HOLD

Authors: Lovell, S., Punchi-Hewage, A., Battaile, K.P., Yao, H., Nammalwar, B., Gnanasekaran, K.K., Bunce, R.A., Reitz, A.B., Rivera, M.

Description: 1.80 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 14)
[[Category: Unreleased Structures]]
[[Category: Battaile, K.P]]
[[Category: Punchi-Hewage, A]]
[[Category: Gnanasekaran, K.K]]
[[Category: Nammalwar, B]]
[[Category: Lovell, S]]
[[Category: Rivera, M]]
[[Category: Bunce, R.A]]
[[Category: Yao, H]]
[[Category: Reitz, A.B]]