7osq - Revision history

OCA at 12:55, 1 February 2024

OCA — Thu, 01 Feb 2024 12:55:36 GMT

←Older revision		Revision as of 12:55, 1 February 2024
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	<StructureSection load='7osq' size='340' side='right'caption='[[7osq]], [[Resolution\|resolution]] 2.07Å' scene=''>		<StructureSection load='7osq' size='340' side='right'caption='[[7osq]], [[Resolution\|resolution]] 2.07Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[7osq]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7OSQ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7OSQ FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[7osq]] is a 1 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=7OSQ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7OSQ FirstGlance]. <br>
-	</td></tr><tr id='~~ligand~~'><td class="sblockLbl"><b>[[~~Ligand~~\|~~Ligands~~:]]</b></td><td class="sblockDat" id="~~ligandDat~~">~~<scene name='pdbligand=0JI:5~~-~~methyl-1-phenyl-1~~,2~~,3-triazole-4-carboxylic+acid'>0JI</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</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]] 2.07Å</td></tr>
-	<tr id='~~related~~'><td class="sblockLbl"><b>[[~~Related_structure~~\|~~Related~~:]]</b></td><td class="sblockDat"><~~div style~~='~~overflow~~: ~~auto; max~~-~~height: 3em;~~'>~~[[7or2\|7or2]], [[7orz\|7orz]]~~</~~div~~><~~/td></tr>~~	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=0JI:5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic+acid'>0JI</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene></td></tr>
-	~~<tr id~~='~~activity'><td class~~=~~"sblockLbl"><b>Activity~~:~~</b></td><td class="sblockDat"><span class='plainlinks~~'>~~[https://en.wikipedia.org/wiki/UDP-N-acetylmuramate_dehydrogenase UDP-N-acetylmuramate dehydrogenase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.1.98 1.3.1.98]~~ </~~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=7osq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7osq OCA], [https://pdbe.org/7osq PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7osq RCSB], [https://www.ebi.ac.uk/pdbsum/7osq PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7osq 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=7osq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7osq OCA], [https://pdbe.org/7osq PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7osq RCSB], [https://www.ebi.ac.uk/pdbsum/7osq PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7osq ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[https://www.uniprot.org/uniprot/MURB_PSEAE MURB_PSEAE]] Cell wall formation (By similarity).	+	[https://www.uniprot.org/uniprot/MURB_PSEAE MURB_PSEAE] Cell wall formation (By similarity).
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
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	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~UDP-N-acetylmuramate dehydrogenase~~]]	+	[[Category: Pseudomonas aeruginosa PAO1]]
-	[[Category: Abell, C]]	+	[[Category: Abell C]]
-	[[Category: ~~Blundell, T L~~]]	+	[[Category: Acebron-Garcia de Eulate M]]
-	[[Category: ~~Eulate, M Acebron-Garcia de~~]]	+	[[Category: Blundell TL]]
-	[[Category: Kim~~, S Y~~]]	+	[[Category: Kim SY]]
-	[[Category: Mayol-Llinas, J]]	+	[[Category: Mayol-Llinas J]]
-	[[Category: Mendes, V]]	+	[[Category: Mendes V]]
-	~~[[Category: Fragment based drug discovery]]~~	+
-	~~[[Category: Oxidoreductase]]~~	+
-	~~[[Category: Peptidoglycan-biosynthesis~~]]	+

OCA at 07:34, 9 February 2022

OCA — Wed, 09 Feb 2022 07:34:53 GMT

←Older revision		Revision as of 07:34, 9 February 2022
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	==Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Pseudomonas aeruginosa in complex with FAD and a pyrazole derivative (fragment 18)==		==Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Pseudomonas aeruginosa in complex with FAD and a pyrazole derivative (fragment 18)==
-	<StructureSection load='7osq' size='340' side='right'caption='[[7osq]]' scene=''>	+	<StructureSection load='7osq' size='340' side='right'caption='[[7osq]], [[Resolution\|resolution]] 2.07Å' 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=7OSQ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7OSQ FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[7osq]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7OSQ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7OSQ 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=7osq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7osq OCA], [https://pdbe.org/7osq PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7osq RCSB], [https://www.ebi.ac.uk/pdbsum/7osq PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7osq 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=0JI:5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic+acid'>0JI</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[7or2\|7or2]], [[7orz\|7orz]]</div></td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/UDP-N-acetylmuramate_dehydrogenase UDP-N-acetylmuramate dehydrogenase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.3.1.98 1.3.1.98] </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=7osq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7osq OCA], [https://pdbe.org/7osq PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7osq RCSB], [https://www.ebi.ac.uk/pdbsum/7osq PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7osq ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[[https://www.uniprot.org/uniprot/MURB_PSEAE MURB_PSEAE]] Cell wall formation (By similarity).
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Pseudomonas aeruginosa is of major concern for cystic fibrosis patients where this infection can be fatal. With the emergence of drug-resistant strains, there is an urgent need to develop novel antibiotics against P. aeruginosa. MurB is a promising target for novel antibiotic development as it is involved in the cell wall biosynthesis. MurB has been shown to be essential in P. aeruginosa, and importantly, no MurB homologue exists in eukaryotic cells. A fragment-based drug discovery approach was used to target Pa MurB. This led to the identification of a number of fragments, which were shown to bind to MurB. One fragment, a phenylpyrazole scaffold, was shown by ITC to bind with an affinity of Kd = 2.88 mM (LE 0.23). Using a structure guided approach, different substitutions were synthesized and the initial fragment was optimized to obtain a small molecule with Kd = 3.57 muM (LE 0.35).
		+
		+	Discovery of Novel Inhibitors of Uridine Diphosphate-N-Acetylenolpyruvylglucosamine Reductase (MurB) from Pseudomonas aeruginosa, an Opportunistic Infectious Agent Causing Death in Cystic Fibrosis Patients.,Acebron-Garcia-de-Eulate M, Mayol-Llinas J, Holland MTO, Kim SY, Brown KP, Marchetti C, Hess J, Di Pietro O, Mendes V, Abell C, Floto RA, Coyne AG, Blundell TL J Med Chem. 2022 Jan 26. doi: 10.1021/acs.jmedchem.1c01684. PMID:35080396<ref>PMID:35080396</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 7osq" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Abell C]]	+	[[Category: UDP-N-acetylmuramate dehydrogenase]]
-	[[Category: ~~Acebron-Garcia de Eulate M~~]]	+	[[Category: Abell, C]]
-	[[Category: ~~Blundell TL~~]]	+	[[Category: Blundell, T L]]
-	[[Category: Kim SY]]	+	[[Category: Eulate, M Acebron-Garcia de]]
-	[[Category: Mayol-Llinas J]]	+	[[Category: Kim, S Y]]
-	[[Category: Mendes V]]	+	[[Category: Mayol-Llinas, J]]
		+	[[Category: Mendes, V]]
		+	[[Category: Fragment based drug discovery]]
		+	[[Category: Oxidoreductase]]
		+	[[Category: Peptidoglycan-biosynthesis]]

OCA at 14:31, 3 November 2021

OCA — Wed, 03 Nov 2021 14:31:59 GMT

←Older revision		Revision as of 14:31, 3 November 2021
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-	'''Unreleased structure'''

-	~~The entry 7osq is ON HOLD until Paper Publication~~	+	==Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Pseudomonas aeruginosa in complex with FAD and a pyrazole derivative (fragment 18)==
-		+	<StructureSection load='7osq' size='340' side='right'caption='[[7osq]]' scene=''>
-	~~Authors: Acebron-Garcia de Eulate, M., Mayol-Llinas, J., Blundell, T.L., Kim, S.Y., Mendes, V., Abell, C.~~	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7OSQ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7OSQ FirstGlance]. <br>
-	~~Description:~~ Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Pseudomonas aeruginosa in complex with FAD and a pyrazole derivative (fragment 18)	+	</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=7osq FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7osq OCA], [https://pdbe.org/7osq PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7osq RCSB], [https://www.ebi.ac.uk/pdbsum/7osq PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7osq ProSAT]</span></td></tr>
-	[[~~Category~~: ~~Unreleased Structures~~]]	+	</table>
-	[[~~Category~~: ~~Abell~~, C]]	+	__TOC__
-	[[Category: ~~Kim, S.Y~~]]	+	</StructureSection>
-	[[Category: Acebron-Garcia De Eulate, M]]	+	[[Category: Large Structures]]
-	[[Category: ~~Mendes, V~~]]	+	[[Category: Abell C]]
-	[[Category: ~~Blundell, T.L~~]]	+	[[Category: Acebron-Garcia de Eulate M]]
-	[[Category: Mayol-Llinas, J]]	+	[[Category: Blundell TL]]
		+	[[Category: Kim SY]]
		+	[[Category: Mayol-Llinas J]]
		+	[[Category: Mendes V]]

OCA at 08:50, 7 July 2021

OCA — Wed, 07 Jul 2021 08:50:08 GMT

←Older revision		Revision as of 08:50, 7 July 2021
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 7osq is ON HOLD	+	The entry 7osq is ON HOLD until Paper Publication

	Authors: Acebron-Garcia de Eulate, M., Mayol-Llinas, J., Blundell, T.L., Kim, S.Y., Mendes, V., Abell, C.		Authors: Acebron-Garcia de Eulate, M., Mayol-Llinas, J., Blundell, T.L., Kim, S.Y., Mendes, V., Abell, C.
Line 7:		Line 7:
	Description: Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Pseudomonas aeruginosa in complex with FAD and a pyrazole derivative (fragment 18)		Description: Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Pseudomonas aeruginosa in complex with FAD and a pyrazole derivative (fragment 18)
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
-	[[Category: Mendes, V]]
-	[[Category: Blundell, T.L]]
	[[Category: Abell, C]]		[[Category: Abell, C]]
	[[Category: Kim, S.Y]]		[[Category: Kim, S.Y]]
-	[[Category: Mayol-Llinas, J]]
	[[Category: Acebron-Garcia De Eulate, M]]		[[Category: Acebron-Garcia De Eulate, M]]
		+	[[Category: Mendes, V]]
		+	[[Category: Blundell, T.L]]
		+	[[Category: Mayol-Llinas, J]]

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

OCA — Thu, 17 Jun 2021 13:52:21 GMT

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

←Older revision

Revision as of 13:52, 17 June 2021

OCA: New page: '''Unreleased structure''' The entry 7osq is ON HOLD Authors: Acebron-Garcia de Eulate, M., Mayol-Llinas, J., Blundell, T.L., Kim, S.Y., Mendes, V., Abell, C. Description: Crystal stru...

OCA — Thu, 17 Jun 2021 13:52:20 GMT

New page: '''Unreleased structure''' The entry 7osq is ON HOLD Authors: Acebron-Garcia de Eulate, M., Mayol-Llinas, J., Blundell, T.L., Kim, S.Y., Mendes, V., Abell, C. Description: Crystal stru...

New page

'''Unreleased structure'''

The entry 7osq is ON HOLD

Authors: Acebron-Garcia de Eulate, M., Mayol-Llinas, J., Blundell, T.L., Kim, S.Y., Mendes, V., Abell, C.

Description: Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Pseudomonas aeruginosa in complex with FAD and a pyrazole derivative (fragment 18)
[[Category: Unreleased Structures]]
[[Category: Mendes, V]]
[[Category: Blundell, T.L]]
[[Category: Abell, C]]
[[Category: Kim, S.Y]]
[[Category: Mayol-Llinas, J]]
[[Category: Acebron-Garcia De Eulate, M]]