4bul - Revision history

OCA at 11:58, 20 December 2023

OCA — Wed, 20 Dec 2023 11:58:15 GMT

←Older revision		Revision as of 11:58, 20 December 2023
Line 4:		Line 4:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4bul]] is a 6 chain structure with sequence from [https://en.wikipedia.org/wiki/Staphylococcus_aureus Staphylococcus aureus] and [https://en.wikipedia.org/wiki/Synthetic_construct Synthetic construct]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4BUL FirstGlance]. <br>		<table><tr><td colspan='2'>[[4bul]] is a 6 chain structure with sequence from [https://en.wikipedia.org/wiki/Staphylococcus_aureus Staphylococcus aureus] and [https://en.wikipedia.org/wiki/Synthetic_construct Synthetic construct]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4BUL FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=AE8:(S)-4-((4-(((2,3-DIHYDRO-[1,4]DIOXINO[2,3-C]PYRIDIN-7-YL)METHYL)AMINO)PIPERIDIN-1-YL)METHYL)-3-FLUORO-4-HYDROXY-4H-PYRROLO[3,2,1-DE][1,5]NAPHTHYRIDIN-7(5H)-ONE'>AE8</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</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]] 2.6Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=AE8:(S)-4-((4-(((2,3-DIHYDRO-[1,4]DIOXINO[2,3-C]PYRIDIN-7-YL)METHYL)AMINO)PIPERIDIN-1-YL)METHYL)-3-FLUORO-4-HYDROXY-4H-PYRROLO[3,2,1-DE][1,5]NAPHTHYRIDIN-7(5H)-ONE'>AE8</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</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=4bul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bul OCA], [https://pdbe.org/4bul PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4bul RCSB], [https://www.ebi.ac.uk/pdbsum/4bul PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4bul 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=4bul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bul OCA], [https://pdbe.org/4bul PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4bul RCSB], [https://www.ebi.ac.uk/pdbsum/4bul PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4bul ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[https://www.uniprot.org/uniprot/GYRA_STAAN GYRA_STAAN]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings.[HAMAP-Rule:MF_01897][[https://www.uniprot.org/uniprot/GYRB_STAAN GYRB_STAAN]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings (By similarity).	+	[https://www.uniprot.org/uniprot/GYRA_STAAN GYRA_STAAN] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings.[HAMAP-Rule:MF_01897][https://www.uniprot.org/uniprot/GYRB_STAAN GYRB_STAAN] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings (By similarity).
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	During the course of our research to find novel mode of action antibacterials, we discovered a series of hydroxyl tricyclic compounds that showed good potency against Gram-positive and Gram-negative pathogens. These compounds inhibit bacterial type IIA topoisomerases. Herein we will discuss structure-activity relationships in this series and report advanced studies on compound 1 (GSK966587) which demonstrates good PK and in vivo efficacy properties. X-ray crystallographic studies were used to provide insight into the structural basis for the difference in antibacterial potency between enantiomers.
		+
		+	Novel hydroxyl tricyclics (e.g., GSK966587) as potent inhibitors of bacterial type IIA topoisomerases.,Miles TJ, Hennessy AJ, Bax B, Brooks G, Brown BS, Brown P, Cailleau N, Chen D, Dabbs S, Davies DT, Esken JM, Giordano I, Hoover JL, Huang J, Jones GE, Kusalakumari Sukmar SK, Spitzfaden C, Markwell RE, Minthorn EA, Rittenhouse S, Gwynn MN, Pearson ND Bioorg Med Chem Lett. 2013 Jul 17. pii: S0960-894X(13)00847-0. doi:, 10.1016/j.bmcl.2013.07.013. PMID:23968823<ref>PMID:23968823</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 4bul" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
	*[[Gyrase 3D Structures\|Gyrase 3D Structures]]		*[[Gyrase 3D Structures\|Gyrase 3D Structures]]
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 17:08, 7 September 2022

OCA — Wed, 07 Sep 2022 17:08:51 GMT

←Older revision		Revision as of 17:08, 7 September 2022
Line 3:		Line 3:
	<StructureSection load='4bul' size='340' side='right'caption='[[4bul]], [[Resolution\|resolution]] 2.60Å' scene=''>		<StructureSection load='4bul' size='340' side='right'caption='[[4bul]], [[Resolution\|resolution]] 2.60Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4bul]] is a 6 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Staan Staan~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4BUL FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4bul]] is a 6 chain structure with sequence from [https://en.wikipedia.org/wiki/Staphylococcus_aureus Staphylococcus aureus] and [https://en.wikipedia.org/wiki/Synthetic_construct Synthetic construct]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4BUL FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AE8:(S)-4-((4-(((2,3-DIHYDRO-[1,4]DIOXINO[2,3-C]PYRIDIN-7-YL)METHYL)AMINO)PIPERIDIN-1-YL)METHYL)-3-FLUORO-4-HYDROXY-4H-PYRROLO[3,2,1-DE][1,5]NAPHTHYRIDIN-7(5H)-ONE'>AE8</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=AE8:(S)-4-((4-(((2,3-DIHYDRO-[1,4]DIOXINO[2,3-C]PYRIDIN-7-YL)METHYL)AMINO)PIPERIDIN-1-YL)METHYL)-3-FLUORO-4-HYDROXY-4H-PYRROLO[3,2,1-DE][1,5]NAPHTHYRIDIN-7(5H)-ONE'>AE8</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene></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=4bul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bul OCA], [~~http~~://pdbe.org/4bul PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4bul RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4bul PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4bul 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=4bul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bul OCA], [https://pdbe.org/4bul PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4bul RCSB], [https://www.ebi.ac.uk/pdbsum/4bul PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4bul ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[~~http~~://www.uniprot.org/uniprot/~~GYRB_STAAN GYRB_STAAN~~]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings ~~(By similarity)~~.	+	[[https://www.uniprot.org/uniprot/GYRA_STAAN GYRA_STAAN]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings.[HAMAP-Rule:MF_01897][[https://www.uniprot.org/uniprot/GYRB_STAAN GYRB_STAAN]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings (By similarity).
-	~~<div style="background~~-~~color~~:~~#fffaf0;">~~	+
-	~~== Publication Abstract from PubMed ==~~	+
-	During the course of our research to find novel mode of action antibacterials, we discovered a series of hydroxyl tricyclic compounds that showed good potency against Gram-positive and Gram-negative pathogens. ~~These compounds inhibit bacterial type IIA topoisomerases~~. ~~Herein we will discuss structure~~-~~activity relationships~~ in ~~this series~~ and ~~report advanced studies on compound 1 (GSK966587) which demonstrates good PK and in vivo efficacy properties. X-ray crystallographic studies were used to provide insight into~~ the ~~structural basis for the difference in antibacterial potency between enantiomers.~~	+
-		+
-	~~Novel hydroxyl tricyclics (e.g., GSK966587) as potent inhibitors~~ of ~~bacterial type IIA topoisomerases.~~,Miles TJ, Hennessy AJ, Bax B, Brooks G, Brown BS, Brown P, Cailleau N, Chen D, Dabbs S, Davies DT, Esken JM, Giordano I, Hoover JL, Huang J, Jones GE, Kusalakumari Sukmar SK, Spitzfaden C, Markwell RE, Minthorn EA, Rittenhouse S, Gwynn MN, Pearson ND Bioorg Med Chem Lett. 2013 Jul 17. pii: S0960-894X(13)~~00847-0~~. ~~doi:, 10.1016/j.bmcl.2013.07.013. PMID:23968823<ref>PMID:23968823</ref>~~	+
-		+
-	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~	+
-	~~</div>~~	+
-	~~<div class="pdbe-citations 4bul" style="background-color:#fffaf0;"></div>~~	+

	==See Also==		==See Also==
-	*[[Gyrase\|Gyrase]]	+	*[[Gyrase 3D Structures\|Gyrase 3D Structures]]
-	~~== References ==~~	+
-	~~<references/>~~	+
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Staan~~]]	+	[[Category: Staphylococcus aureus]]
-	[[Category: Bax, B]]	+	[[Category: Synthetic construct]]
-	[[Category: Brooks, G]]	+	[[Category: Bax B]]
-	[[Category: Brown~~, B S~~]]	+	[[Category: Brooks G]]
-	[[Category: Brown, P]]	+	[[Category: Brown BS]]
-	[[Category: Cailleau, N]]	+	[[Category: Brown P]]
-	[[Category: Chen, D]]	+	[[Category: Cailleau N]]
-	[[Category: Dabbs, S]]	+	[[Category: Chen D]]
-	[[Category: Davies~~, D T~~]]	+	[[Category: Dabbs S]]
-	[[Category: Esken~~, J M~~]]	+	[[Category: Davies DT]]
-	[[Category: Giordano, I]]	+	[[Category: Esken JM]]
-	[[Category: Gwynn~~, M N~~]]	+	[[Category: Giordano I]]
-	[[Category: Hennessy~~, A J~~]]	+	[[Category: Gwynn MN]]
-	[[Category: Hoover~~, J L~~]]	+	[[Category: Hennessy AJ]]
-	[[Category: Huang, J]]	+	[[Category: Hoover JL]]
-	[[Category: Jones~~, G E~~]]	+	[[Category: Huang J]]
-	[[Category: Markwell~~, R E~~]]	+	[[Category: Jones GE]]
-	[[Category: Miles~~, T J~~]]	+	[[Category: Markwell RE]]
-	[[Category: Minthorn~~, E A~~]]	+	[[Category: Miles TJ]]
-	[[Category: Pearson~~, N D~~]]	+	[[Category: Minthorn EA]]
-	[[Category: Rittenhouse, S]]	+	[[Category: Pearson ND]]
-	[[Category: Spitzfaden, C]]	+	[[Category: Rittenhouse S]]
-	[[Category: Sukmar~~, S K.K]]~~	+	[[Category: Spitzfaden C]]
-	~~[[Category: Isomerase]]~~	+	[[Category: Sukmar SKK]]
-	~~[[Category: Nbti]]~~	+
-	~~[[Category: Type iia topoisomerase~~]]	+

OCA at 13:09, 13 March 2019

OCA — Wed, 13 Mar 2019 13:09:54 GMT

←Older revision		Revision as of 13:09, 13 March 2019
Line 1:		Line 1:

	==Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases==		==Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases==
-	<StructureSection load='4bul' size='340' side='right' caption='[[4bul]], [[Resolution\|resolution]] 2.60Å' scene=''>	+	<StructureSection load='4bul' size='340' side='right'caption='[[4bul]], [[Resolution\|resolution]] 2.60Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4bul]] is a 6 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BUL FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4bul]] is a 6 chain structure with sequence from [http://en.wikipedia.org/wiki/Staan Staan]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BUL FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AE8:(S)-4-((4-(((2,3-DIHYDRO-[1,4]DIOXINO[2,3-C]PYRIDIN-7-YL)METHYL)AMINO)PIPERIDIN-1-YL)METHYL)-3-FLUORO-4-HYDROXY-4H-PYRROLO[3,2,1-DE][1,5]NAPHTHYRIDIN-7(5H)-ONE'>AE8</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AE8:(S)-4-((4-(((2,3-DIHYDRO-[1,4]DIOXINO[2,3-C]PYRIDIN-7-YL)METHYL)AMINO)PIPERIDIN-1-YL)METHYL)-3-FLUORO-4-HYDROXY-4H-PYRROLO[3,2,1-DE][1,5]NAPHTHYRIDIN-7(5H)-ONE'>AE8</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene></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=4bul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bul OCA], [http://pdbe.org/4bul PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4bul RCSB], [http://www.ebi.ac.uk/pdbsum/4bul PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4bul 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=4bul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bul OCA], [http://pdbe.org/4bul PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4bul RCSB], [http://www.ebi.ac.uk/pdbsum/4bul PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4bul ProSAT]</span></td></tr>
Line 25:		Line 25:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Staan]]
	[[Category: Bax, B]]		[[Category: Bax, B]]
	[[Category: Brooks, G]]		[[Category: Brooks, G]]

OCA at 13:43, 15 March 2017

OCA — Wed, 15 Mar 2017 13:43:44 GMT

←Older revision		Revision as of 13:43, 15 March 2017
Line 3:		Line 3:
	<StructureSection load='4bul' size='340' side='right' caption='[[4bul]], [[Resolution\|resolution]] 2.60Å' scene=''>		<StructureSection load='4bul' size='340' side='right' caption='[[4bul]], [[Resolution\|resolution]] 2.60Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4bul]] is a 6 chain structure ~~with sequence from [http://en.wikipedia.org/wiki/Staan Staan]~~. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BUL FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4bul]] is a 6 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BUL FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AE8:(S)-4-((4-(((2,3-DIHYDRO-[1,4]DIOXINO[2,3-C]PYRIDIN-7-YL)METHYL)AMINO)PIPERIDIN-1-YL)METHYL)-3-FLUORO-4-HYDROXY-4H-PYRROLO[3,2,1-DE][1,5]NAPHTHYRIDIN-7(5H)-ONE'>AE8</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AE8:(S)-4-((4-(((2,3-DIHYDRO-[1,4]DIOXINO[2,3-C]PYRIDIN-7-YL)METHYL)AMINO)PIPERIDIN-1-YL)METHYL)-3-FLUORO-4-HYDROXY-4H-PYRROLO[3,2,1-DE][1,5]NAPHTHYRIDIN-7(5H)-ONE'>AE8</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene></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=4bul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bul OCA], [http://pdbe.org/4bul PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4bul RCSB], [http://www.ebi.ac.uk/pdbsum/4bul PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4bul 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=4bul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bul OCA], [http://pdbe.org/4bul PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4bul RCSB], [http://www.ebi.ac.uk/pdbsum/4bul PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4bul ProSAT]</span></td></tr>
Line 25:		Line 25:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Staan]]
	[[Category: Bax, B]]		[[Category: Bax, B]]
	[[Category: Brooks, G]]		[[Category: Brooks, G]]

OCA at 18:09, 4 August 2016

OCA — Thu, 04 Aug 2016 18:09:45 GMT

←Older revision		Revision as of 18:09, 4 August 2016
Line 1:		Line 1:
		+
	==Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases==		==Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases==
	<StructureSection load='4bul' size='340' side='right' caption='[[4bul]], [[Resolution\|resolution]] 2.60Å' scene=''>		<StructureSection load='4bul' size='340' side='right' caption='[[4bul]], [[Resolution\|resolution]] 2.60Å' scene=''>
Line 4:		Line 5:
	<table><tr><td colspan='2'>[[4bul]] is a 6 chain structure with sequence from [http://en.wikipedia.org/wiki/Staan Staan]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BUL FirstGlance]. <br>		<table><tr><td colspan='2'>[[4bul]] is a 6 chain structure with sequence from [http://en.wikipedia.org/wiki/Staan Staan]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BUL FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AE8:(S)-4-((4-(((2,3-DIHYDRO-[1,4]DIOXINO[2,3-C]PYRIDIN-7-YL)METHYL)AMINO)PIPERIDIN-1-YL)METHYL)-3-FLUORO-4-HYDROXY-4H-PYRROLO[3,2,1-DE][1,5]NAPHTHYRIDIN-7(5H)-ONE'>AE8</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AE8:(S)-4-((4-(((2,3-DIHYDRO-[1,4]DIOXINO[2,3-C]PYRIDIN-7-YL)METHYL)AMINO)PIPERIDIN-1-YL)METHYL)-3-FLUORO-4-HYDROXY-4H-PYRROLO[3,2,1-DE][1,5]NAPHTHYRIDIN-7(5H)-ONE'>AE8</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene></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=4bul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bul OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4bul RCSB], [http://www.ebi.ac.uk/pdbsum/4bul PDBsum]</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=4bul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bul OCA], [http://pdbe.org/4bul PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4bul RCSB], [http://www.ebi.ac.uk/pdbsum/4bul PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4bul ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 16:		Line 17:
	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
		+	<div class="pdbe-citations 4bul" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==

OCA at 18:02, 24 December 2014

OCA — Wed, 24 Dec 2014 18:02:26 GMT

←Older revision		Revision as of 18:02, 24 December 2014
Line 6:		Line 6:
	<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=4bul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bul OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4bul RCSB], [http://www.ebi.ac.uk/pdbsum/4bul PDBsum]</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=4bul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bul OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4bul RCSB], [http://www.ebi.ac.uk/pdbsum/4bul PDBsum]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/GYRB_STAAN GYRB_STAAN]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings (By similarity).
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==

OCA at 09:05, 21 December 2014

OCA — Sun, 21 Dec 2014 09:05:38 GMT

←Older revision		Revision as of 09:05, 21 December 2014
Line 1:		Line 1:
-	~~{{STRUCTURE_4bul\| PDB=4bul \| SCENE= }}~~	+	==Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases==
-	===Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases===	+	<StructureSection load='4bul' size='340' side='right' caption='[[4bul]], [[Resolution\|resolution]] 2.60Å' scene=''>
-	~~{{ABSTRACT_PUBMED_23968823}}~~	+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[4bul]] is a 6 chain structure with sequence from [http://en.wikipedia.org/wiki/Staan Staan]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BUL FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=AE8:(S)-4-((4-(((2,3-DIHYDRO-[1,4]DIOXINO[2,3-C]PYRIDIN-7-YL)METHYL)AMINO)PIPERIDIN-1-YL)METHYL)-3-FLUORO-4-HYDROXY-4H-PYRROLO[3,2,1-DE][1,5]NAPHTHYRIDIN-7(5H)-ONE'>AE8</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene></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=4bul FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4bul OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4bul RCSB], [http://www.ebi.ac.uk/pdbsum/4bul PDBsum]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	During the course of our research to find novel mode of action antibacterials, we discovered a series of hydroxyl tricyclic compounds that showed good potency against Gram-positive and Gram-negative pathogens. These compounds inhibit bacterial type IIA topoisomerases. Herein we will discuss structure-activity relationships in this series and report advanced studies on compound 1 (GSK966587) which demonstrates good PK and in vivo efficacy properties. X-ray crystallographic studies were used to provide insight into the structural basis for the difference in antibacterial potency between enantiomers.

-	~~==Function==~~	+	Novel hydroxyl tricyclics (e.g., GSK966587) as potent inhibitors of bacterial type IIA topoisomerases.,Miles TJ, Hennessy AJ, Bax B, Brooks G, Brown BS, Brown P, Cailleau N, Chen D, Dabbs S, Davies DT, Esken JM, Giordano I, Hoover JL, Huang J, Jones GE, Kusalakumari Sukmar SK, Spitzfaden C, Markwell RE, Minthorn EA, Rittenhouse S, Gwynn MN, Pearson ND Bioorg Med Chem Lett. 2013 Jul 17. pii: S0960-894X(13)00847-0. doi:, 10.1016/j.bmcl.2013.07.013. PMID:23968823<ref>PMID:23968823</ref>
-	~~[[http://www~~.~~uniprot~~.~~org/uniprot/GYRB_STAAN GYRB_STAAN]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion~~ of ~~other topological isomers of double-stranded DNA rings~~, ~~including catenanes and knotted rings~~ (~~By similarity~~).	+

-	~~==About this Structure==~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[4bul]] is~~ a ~~6 chain structure~~. ~~Full crystallographic information is available from [http://oca~~.~~weizmann~~.~~ac.il~~/~~oca-bin/ocashort?id=4BUL OCA].~~	+	</div>

	==See Also==		==See Also==
	*[[Gyrase\|Gyrase]]		*[[Gyrase\|Gyrase]]
-		+	== References ==
-	==~~Reference~~==	+	<references/>
-	~~<ref group="xtra">PMID:023968823</ref>~~<references ~~group="xtra"~~/><~~references~~/>	+	__TOC__
-	[[Category: Bax, B.]]	+	</StructureSection>
-	[[Category: Brooks, G.]]	+	[[Category: Staan]]
-	[[Category: Brown, B S.]]	+	[[Category: Bax, B]]
-	[[Category: Brown, P.]]	+	[[Category: Brooks, G]]
-	[[Category: Cailleau, N.]]	+	[[Category: Brown, B S]]
-	[[Category: Chen, D.]]	+	[[Category: Brown, P]]
-	[[Category: Dabbs, S.]]	+	[[Category: Cailleau, N]]
-	[[Category: Davies, D T.]]	+	[[Category: Chen, D]]
-	[[Category: Esken, J M.]]	+	[[Category: Dabbs, S]]
-	[[Category: Giordano, I.]]	+	[[Category: Davies, D T]]
-	[[Category: Gwynn, M N.]]	+	[[Category: Esken, J M]]
-	[[Category: Hennessy, A J.]]	+	[[Category: Giordano, I]]
-	[[Category: Hoover, J L.]]	+	[[Category: Gwynn, M N]]
-	[[Category: Huang, J.]]	+	[[Category: Hennessy, A J]]
-	[[Category: Jones, G E.]]	+	[[Category: Hoover, J L]]
-	[[Category: Markwell, R E.]]	+	[[Category: Huang, J]]
-	[[Category: Miles, T J.]]	+	[[Category: Jones, G E]]
-	[[Category: Minthorn, E A.]]	+	[[Category: Markwell, R E]]
-	[[Category: Pearson, N D.]]	+	[[Category: Miles, T J]]
-	[[Category: Rittenhouse, S.]]	+	[[Category: Minthorn, E A]]
-	[[Category: Spitzfaden, C.]]	+	[[Category: Pearson, N D]]
-	[[Category: Sukmar, S K.K.]]	+	[[Category: Rittenhouse, S]]
		+	[[Category: Spitzfaden, C]]
		+	[[Category: Sukmar, S K.K]]
	[[Category: Isomerase]]		[[Category: Isomerase]]
	[[Category: Nbti]]		[[Category: Nbti]]
	[[Category: Type iia topoisomerase]]		[[Category: Type iia topoisomerase]]

OCA at 08:56, 4 September 2013

OCA — Wed, 04 Sep 2013 08:56:02 GMT

←Older revision		Revision as of 08:56, 4 September 2013
Line 1:		Line 1:
	{{STRUCTURE_4bul\| PDB=4bul \| SCENE= }}		{{STRUCTURE_4bul\| PDB=4bul \| SCENE= }}
	===Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases===		===Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases===
-	{{~~ABSTRACT_PUBMED_20686482~~}}	+	{{ABSTRACT_PUBMED_23968823}}

	==Function==		==Function==
Line 8:		Line 8:
	==About this Structure==		==About this Structure==
	[[4bul]] is a 6 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL OCA].		[[4bul]] is a 6 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL OCA].
		+
		+	==See Also==
		+	*[[Gyrase\|Gyrase]]

	==Reference==		==Reference==
-	<ref group="xtra">PMID:~~020686482~~</ref><references group="xtra"/><references/>	+	<ref group="xtra">PMID:023968823</ref><references group="xtra"/><references/>
	[[Category: Bax, B.]]		[[Category: Bax, B.]]
	[[Category: Brooks, G.]]		[[Category: Brooks, G.]]

OCA at 20:56, 7 August 2013

OCA — Wed, 07 Aug 2013 20:56:34 GMT

←Older revision		Revision as of 20:56, 7 August 2013
Line 1:		Line 1:
-	~~'''Unreleased structure'''~~	+	{{STRUCTURE_4bul\| PDB=4bul \| SCENE= }}
		+	===Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases===
		+	{{ABSTRACT_PUBMED_20686482}}

-	~~The entry 4bul is ON HOLD until sometime~~ in the ~~future~~	+	==Function==
		+	[[http://www.uniprot.org/uniprot/GYRB_STAAN GYRB_STAAN]] DNA gyrase negatively supercoils closed circular double-stranded DNA in an ATP-dependent manner and also catalyzes the interconversion of other topological isomers of double-stranded DNA rings, including catenanes and knotted rings (By similarity).

-	~~Authors~~: Miles, T.J., Hennessy, A.J., Bax, B., Brooks, G., Brown, B.S., Brown, P., Cailleau, N., Chen, D., Dabbs, S., Davies, D.T., Esken, J.M., Giordano, I., Hoover, J.L., Huang, J., Jones, G.E., Sukmar, S.K.K., Spitzfaden, C., Markwell, R.E., Minthorn, E.A., Rittenhouse, S., Gwynn, M.N.~~, Pearson, N~~.D.	+	==About this Structure==
		+	[[4bul]] is a 6 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BUL OCA].

-	~~Description~~: ~~Novel hydroxyl tricyclics (e~~.g. ~~GSK966587) as potent inhibitors of bacterial type IIA topoisomerases~~	+	==Reference==
		+	<ref group="xtra">PMID:020686482</ref><references group="xtra"/><references/>
		+	[[Category: Bax, B.]]
		+	[[Category: Brooks, G.]]
		+	[[Category: Brown, B S.]]
		+	[[Category: Brown, P.]]
		+	[[Category: Cailleau, N.]]
		+	[[Category: Chen, D.]]
		+	[[Category: Dabbs, S.]]
		+	[[Category: Davies, D T.]]
		+	[[Category: Esken, J M.]]
		+	[[Category: Giordano, I.]]
		+	[[Category: Gwynn, M N.]]
		+	[[Category: Hennessy, A J.]]
		+	[[Category: Hoover, J L.]]
		+	[[Category: Huang, J.]]
		+	[[Category: Jones, G E.]]
		+	[[Category: Markwell, R E.]]
		+	[[Category: Miles, T J.]]
		+	[[Category: Minthorn, E A.]]
		+	[[Category: Pearson, N D.]]
		+	[[Category: Rittenhouse, S.]]
		+	[[Category: Spitzfaden, C.]]
		+	[[Category: Sukmar, S K.K.]]
		+	[[Category: Isomerase]]
		+	[[Category: Nbti]]
		+	[[Category: Type iia topoisomerase]]

OCA at 03:58, 1 August 2013

OCA — Thu, 01 Aug 2013 03:58:53 GMT

←Older revision		Revision as of 03:58, 1 August 2013
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 4bul is ON HOLD	+	The entry 4bul is ON HOLD until sometime in the future

	Authors: Miles, T.J., Hennessy, A.J., Bax, B., Brooks, G., Brown, B.S., Brown, P., Cailleau, N., Chen, D., Dabbs, S., Davies, D.T., Esken, J.M., Giordano, I., Hoover, J.L., Huang, J., Jones, G.E., Sukmar, S.K.K., Spitzfaden, C., Markwell, R.E., Minthorn, E.A., Rittenhouse, S., Gwynn, M.N., Pearson, N.D.		Authors: Miles, T.J., Hennessy, A.J., Bax, B., Brooks, G., Brown, B.S., Brown, P., Cailleau, N., Chen, D., Dabbs, S., Davies, D.T., Esken, J.M., Giordano, I., Hoover, J.L., Huang, J., Jones, G.E., Sukmar, S.K.K., Spitzfaden, C., Markwell, R.E., Minthorn, E.A., Rittenhouse, S., Gwynn, M.N., Pearson, N.D.

	Description: Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases		Description: Novel hydroxyl tricyclics (e.g. GSK966587) as potent inhibitors of bacterial type IIA topoisomerases