5v7a - Revision history

OCA at 13:43, 4 October 2023

OCA — Wed, 04 Oct 2023 13:43:09 GMT

←Older revision		Revision as of 13:43, 4 October 2023
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	==E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-((2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)thio)acetic acid==		==E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-((2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)thio)acetic acid==
-	<StructureSection load='5v7a' size='340' side='right' caption='[[5v7a]], [[Resolution\|resolution]] 2.35Å' scene=''>	+	<StructureSection load='5v7a' size='340' side='right'caption='[[5v7a]], [[Resolution\|resolution]] 2.35Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5v7a]] is a 2 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Ecol6 Ecol6~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5V7A OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5V7A FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5v7a]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Escherichia_coli_CFT073 Escherichia coli CFT073]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5V7A OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5V7A FirstGlance]. <br>
-	</td></tr><tr id='~~ligand~~'><td class="sblockLbl"><b>[[~~Ligand~~\|~~Ligands~~:]]</b></td><td class="sblockDat"~~><scene name='pdbligand=8Y7:[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic+acid'>8Y7</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</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]] 2.35Å</td></tr>
-	~~<tr~~ id~~='related'><td class~~="~~sblockLbl~~">~~<b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5u0v\|5u0v]]~~, [[~~5u0y~~\|~~5u0y]], [[5u0x\|5u0x]], [[5u0w\|5u0w]], [[5u10\|5u10]], [[5u13\|5u13]], [[5u12\|5u12]], [[5u11\|5u11]], [[5u0z\|5u0z]], [[5u14\|5u14]], [[5v79\|5v79~~]]</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=8Y7:[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic+acid'>8Y7</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene></td></tr>
-	<tr id='~~gene~~'><td class="sblockLbl"><b>[[~~Gene~~\|~~Gene~~:]]</b></td><td class="sblockDat"~~>folP, c3933 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&~~id=~~199310 ECOL6])</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=5v7a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5v7a OCA], [https://pdbe.org/5v7a PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5v7a RCSB], [https://www.ebi.ac.uk/pdbsum/5v7a PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5v7a ProSAT]</span></td></tr>
-	~~<tr id~~='~~activity'><td class~~=~~"sblockLbl"><b>Activity~~:~~</b~~></td><~~td class~~=~~"sblockDat"><span class~~=~~'plainlinks~~'>~~[http://en.wikipedia.org/wiki/Dihydropteroate_synthase Dihydropteroate synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.5.1.15 2.5.1.15]~~ </~~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=5v7a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5v7a OCA], [~~http~~://pdbe.org/5v7a PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5v7a RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5v7a PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5v7a ProSAT]</span></td></tr>	+
	</table>		</table>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/~~DHPS_ECOL6 DHPS_ECOL6~~]~~] Catalyzes~~ the ~~condensation~~ of ~~para-aminobenzoate (pABA) with 6-hydroxymethyl-7,8-dihydropterin diphosphate (DHPt-PP) to form 7,8-dihydropteroate (H2Pte),~~ the immediate precursor of ~~folate derivatives~~.~~[UniProtKB~~:~~P0AC13]~~	+	[https://www.uniprot.org/uniprot/DHPS_ECOLI DHPS_ECOLI] DHPS catalyzes the formation of the immediate precursor of folic acid. It is implicated in resistance to sulfonamide.<ref>PMID:368012</ref>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
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	</div>		</div>
	<div class="pdbe-citations 5v7a" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 5v7a" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Dihydropteroate synthase 3D structures\|Dihydropteroate synthase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Dihydropteroate synthase~~]]	+	[[Category: Escherichia coli CFT073]]
-	[[Category: ~~Ecol6~~]]	+	[[Category: Large Structures]]
-	[[Category: Dennis~~, M L~~]]	+	[[Category: Dennis ML]]
-	[[Category: Peat~~, T S~~]]	+	[[Category: Peat TS]]
-	[[Category: Swarbrick~~, J D]]~~	+	[[Category: Swarbrick JD]]
-	~~[[Category: Complex]]~~	+
-	~~[[Category: Dhp]]~~	+
-	~~[[Category: E. coli]]~~	+
-	~~[[Category: Pterin site]]~~	+
-	~~[[Category: Transferase-transferase inhibitor complex~~]]	+

OCA at 06:59, 15 February 2018

OCA — Thu, 15 Feb 2018 06:59:11 GMT

←Older revision		Revision as of 06:59, 15 February 2018
Line 3:		Line 3:
	<StructureSection load='5v7a' size='340' side='right' caption='[[5v7a]], [[Resolution\|resolution]] 2.35Å' scene=''>		<StructureSection load='5v7a' size='340' side='right' caption='[[5v7a]], [[Resolution\|resolution]] 2.35Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5v7a]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5V7A OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5V7A FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5v7a]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Ecol6 Ecol6]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5V7A OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5V7A FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=8Y7:[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic+acid'>8Y7</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=8Y7:[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic+acid'>8Y7</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5u0v\|5u0v]], [[5u0y\|5u0y]], [[5u0x\|5u0x]], [[5u0w\|5u0w]], [[5u10\|5u10]], [[5u13\|5u13]], [[5u12\|5u12]], [[5u11\|5u11]], [[5u0z\|5u0z]], [[5u14\|5u14]], [[5v79\|5v79]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5u0v\|5u0v]], [[5u0y\|5u0y]], [[5u0x\|5u0x]], [[5u0w\|5u0w]], [[5u10\|5u10]], [[5u13\|5u13]], [[5u12\|5u12]], [[5u11\|5u11]], [[5u0z\|5u0z]], [[5u14\|5u14]], [[5v79\|5v79]]</td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">folP, c3933 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=199310 ECOL6])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Dihydropteroate_synthase Dihydropteroate synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.5.1.15 2.5.1.15] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Dihydropteroate_synthase Dihydropteroate synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.5.1.15 2.5.1.15] </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=5v7a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5v7a OCA], [http://pdbe.org/5v7a PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5v7a RCSB], [http://www.ebi.ac.uk/pdbsum/5v7a PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5v7a 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=5v7a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5v7a OCA], [http://pdbe.org/5v7a PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5v7a RCSB], [http://www.ebi.ac.uk/pdbsum/5v7a PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5v7a ProSAT]</span></td></tr>
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	</StructureSection>		</StructureSection>
	[[Category: Dihydropteroate synthase]]		[[Category: Dihydropteroate synthase]]
		+	[[Category: Ecol6]]
	[[Category: Dennis, M L]]		[[Category: Dennis, M L]]
	[[Category: Peat, T S]]		[[Category: Peat, T S]]

OCA at 07:14, 6 December 2017

OCA — Wed, 06 Dec 2017 07:14:52 GMT

←Older revision		Revision as of 07:14, 6 December 2017
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 5v7a is ~~ON HOLD until Mar 20 2019~~	+	==E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-((2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)thio)acetic acid==
		+	<StructureSection load='5v7a' size='340' side='right' caption='[[5v7a]], [[Resolution\|resolution]] 2.35Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[5v7a]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5V7A OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5V7A FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=8Y7:[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic+acid'>8Y7</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5u0v\|5u0v]], [[5u0y\|5u0y]], [[5u0x\|5u0x]], [[5u0w\|5u0w]], [[5u10\|5u10]], [[5u13\|5u13]], [[5u12\|5u12]], [[5u11\|5u11]], [[5u0z\|5u0z]], [[5u14\|5u14]], [[5v79\|5v79]]</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Dihydropteroate_synthase Dihydropteroate synthase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.5.1.15 2.5.1.15] </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=5v7a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5v7a OCA], [http://pdbe.org/5v7a PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5v7a RCSB], [http://www.ebi.ac.uk/pdbsum/5v7a PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5v7a ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/DHPS_ECOL6 DHPS_ECOL6]] Catalyzes the condensation of para-aminobenzoate (pABA) with 6-hydroxymethyl-7,8-dihydropterin diphosphate (DHPt-PP) to form 7,8-dihydropteroate (H2Pte), the immediate precursor of folate derivatives.[UniProtKB:P0AC13]
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Dihydropteroate synthase (DHPS) is an enzyme of the folate biosynthesis pathway which catalyzes the formation of 7,8-dihydropteroate (DHPt) from 6-hydroxymethyl-7,8-dihydropterin pyrophosphate (DHPPP) and para-aminobenzoic acid (pABA). DHPS is the long-standing target of the sulfonamide class of antibiotics that compete with pABA. In the wake of sulfa drug resistance, targeting the structurally rigid (and more conserved) pterin site has been proposed as an alternate strategy to inhibit DHPS in wild-type and sulfa drug resistant strains. Following work developing pterin-site inhibitors of the adjacent enzyme 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase (HPPK), we now present derivatives of 8-mercaptoguanine, a fragment that binds weakly within both enzymes, and quantify sub-muM binding using Surface Plasmon Resonance (SPR) to Escherichia coli DHPS (EcDHPS). Eleven ligand-bound EcDHPS crystal structures delineate the structure-activity relationship observed providing a structural framework for the rational development of novel, substrate envelope-compliant DHPS inhibitors.

-	~~Authors:~~ Dennis, M~~.L.~~, ~~Peat~~, T.S., ~~Swarbrick~~, J.D.	+	8-Mercaptoguanine derivatives as inhibitors of dihydropteroate synthase.,Swarbrick J, Dennis M, Lee M, Harjani J, Ahmed M, Debono A, Pitcher N, Wang ZC, Chhabra S, Barlow N, Rahmani R, Cleary B, Dolezal O, Hattarki M, Aurelio L, Shonberg J, Graham B, Peat T, Baell J Chemistry. 2017 Nov 24. doi: 10.1002/chem.201704730. PMID:29171692<ref>PMID:29171692</ref>

-	~~Description: E~~. ~~coli dihydropteroate synthase complexed with an 8~~-~~mercaptoguanine derivative: 2~~-~~((2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)thio)acetic acid~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased Structures~~]]	+	</div>
-	[[Category: Dennis, M.L]]	+	<div class="pdbe-citations 5v7a" style="background-color:#fffaf0;"></div>
-	[[Category: Peat, T.S]]	+	== References ==
-	[[Category: Swarbrick, J.D]]	+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Dihydropteroate synthase]]
		+	[[Category: Dennis, M L]]
		+	[[Category: Peat, T S]]
		+	[[Category: Swarbrick, J D]]
		+	[[Category: Complex]]
		+	[[Category: Dhp]]
		+	[[Category: E. coli]]
		+	[[Category: Pterin site]]
		+	[[Category: Transferase-transferase inhibitor complex]]

OCA at 13:55, 27 September 2017

OCA — Wed, 27 Sep 2017 13:55:23 GMT

←Older revision		Revision as of 13:55, 27 September 2017
Line 8:		Line 8:
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
	[[Category: Dennis, M.L]]		[[Category: Dennis, M.L]]
-	[[Category: Swarbrick, J.D]]
	[[Category: Peat, T.S]]		[[Category: Peat, T.S]]
		+	[[Category: Swarbrick, J.D]]

OCA at 11:19, 24 May 2017

OCA — Wed, 24 May 2017 11:19:45 GMT

←Older revision		Revision as of 11:19, 24 May 2017
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 5v7a is ON HOLD	+	The entry 5v7a is ON HOLD until Mar 20 2019

	Authors: Dennis, M.L., Peat, T.S., Swarbrick, J.D.		Authors: Dennis, M.L., Peat, T.S., Swarbrick, J.D.

OCA: Protected "5v7a" [edit=sysop:move=sysop]

OCA — Wed, 05 Apr 2017 11:41:11 GMT

Protected "5v7a" [edit=sysop:move=sysop]

←Older revision

Revision as of 11:41, 5 April 2017

OCA: New page: '''Unreleased structure''' The entry 5v7a is ON HOLD Authors: Dennis, M.L., Peat, T.S., Swarbrick, J.D. Description: E. coli dihydropteroate synthase complexed with an 8-mercaptoguanin...

OCA — Wed, 05 Apr 2017 11:41:10 GMT

New page: '''Unreleased structure''' The entry 5v7a is ON HOLD Authors: Dennis, M.L., Peat, T.S., Swarbrick, J.D. Description: E. coli dihydropteroate synthase complexed with an 8-mercaptoguanin...

New page

'''Unreleased structure'''

The entry 5v7a is ON HOLD

Authors: Dennis, M.L., Peat, T.S., Swarbrick, J.D.

Description: E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-((2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)thio)acetic acid
[[Category: Unreleased Structures]]
[[Category: Dennis, M.L]]
[[Category: Swarbrick, J.D]]
[[Category: Peat, T.S]]