6r71 - Revision history

OCA at 12:16, 24 January 2024

OCA — Wed, 24 Jan 2024 12:16:27 GMT

←Older revision		Revision as of 12:16, 24 January 2024
Line 3:		Line 3:
	<StructureSection load='6r71' size='340' side='right'caption='[[6r71]], [[Resolution\|resolution]] 2.00Å' scene=''>		<StructureSection load='6r71' size='340' side='right'caption='[[6r71]], [[Resolution\|resolution]] 2.00Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6r71]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/~~Human Human~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6R71 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6R71 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6r71]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6R71 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6R71 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=JTW:4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide'>JTW</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]] 2Å</td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[6r6f\|6r6f]], [[6r6y\|6r6y]], [[6r6j\|6r6j]]</div></td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=JTW:4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide'>JTW</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
-	~~<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">CA12 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>~~	+
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Carbonate_dehydratase Carbonate dehydratase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.1 4.2.1.1] </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=6r71 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6r71 OCA], [https://pdbe.org/6r71 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6r71 RCSB], [https://www.ebi.ac.uk/pdbsum/6r71 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6r71 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=6r71 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6r71 OCA], [https://pdbe.org/6r71 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6r71 RCSB], [https://www.ebi.ac.uk/pdbsum/6r71 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6r71 ProSAT]</span></td></tr>
	</table>		</table>
	== Disease ==		== Disease ==
-	[[https://www.uniprot.org/uniprot/CAH12_HUMAN CAH12_HUMAN]] Defects in CA12 are the cause of hyperchlorhidrosis isolated (HCHLH) [MIM:[https://omim.org/entry/143860 143860]]. HCHLH is a disorder characterized by excessive sweating and increased sweat chloride levels. Affected individuals suffer from episodes of hyponatremic dehydration and report increased amounts of visible salt precipitates in sweat.<ref>PMID:21035102</ref>	+	[https://www.uniprot.org/uniprot/CAH12_HUMAN CAH12_HUMAN] Defects in CA12 are the cause of hyperchlorhidrosis isolated (HCHLH) [MIM:[https://omim.org/entry/143860 143860]. HCHLH is a disorder characterized by excessive sweating and increased sweat chloride levels. Affected individuals suffer from episodes of hyponatremic dehydration and report increased amounts of visible salt precipitates in sweat.<ref>PMID:21035102</ref>
	== Function ==		== Function ==
-	[[https://www.uniprot.org/uniprot/CAH12_HUMAN CAH12_HUMAN]] Reversible hydration of carbon dioxide.	+	[https://www.uniprot.org/uniprot/CAH12_HUMAN CAH12_HUMAN] Reversible hydration of carbon dioxide.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 30:		Line 28:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Carbonate dehydratase]]~~	+	[[Category: Homo sapiens]]
-	~~[[Category: Human~~]]	+
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Grazulis, S]]	+	[[Category: Grazulis S]]
-	[[Category: Manakova, E]]	+	[[Category: Manakova E]]
-	[[Category: Smirnov, A]]	+	[[Category: Smirnov A]]
-	~~[[Category: Benzenesulfonamide]]~~	+
-	~~[[Category: Carbonic anhydrase]]~~	+
-	~~[[Category: Drug design]]~~	+
-	~~[[Category: Lyase]]~~	+
-	~~[[Category: Metal-binding~~]]	+

OCA at 05:46, 6 October 2021

OCA — Wed, 06 Oct 2021 05:46:34 GMT

←Older revision		Revision as of 05:46, 6 October 2021
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	<StructureSection load='6r71' size='340' side='right'caption='[[6r71]], [[Resolution\|resolution]] 2.00Å' scene=''>		<StructureSection load='6r71' size='340' side='right'caption='[[6r71]], [[Resolution\|resolution]] 2.00Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6r71]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6R71 OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=6R71 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6r71]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6R71 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6R71 FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=JTW:4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide'>JTW</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=JTW:4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide'>JTW</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[6r6f\|6r6f]], [[6r6y\|6r6y]], [[6r6j\|6r6j]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[6r6f\|6r6f]], [[6r6y\|6r6y]], [[6r6j\|6r6j]]</div></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://en.wikipedia.org/wiki/Carbonate_dehydratase Carbonate dehydratase], with EC number [~~http~~://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.1 4.2.1.1] </span></td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">CA12 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
-	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://proteopedia.org/fgij/fg.htm?mol=6r71 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6r71 OCA], [~~http~~://pdbe.org/6r71 PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6r71 RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6r71 PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6r71 ProSAT]</span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Carbonate_dehydratase Carbonate dehydratase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.1 4.2.1.1] </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=6r71 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6r71 OCA], [https://pdbe.org/6r71 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6r71 RCSB], [https://www.ebi.ac.uk/pdbsum/6r71 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6r71 ProSAT]</span></td></tr>
	</table>		</table>
	== Disease ==		== Disease ==
-	[[~~http~~://www.uniprot.org/uniprot/CAH12_HUMAN CAH12_HUMAN]] Defects in CA12 are the cause of hyperchlorhidrosis isolated (HCHLH) [MIM:[~~http~~://omim.org/entry/143860 143860]]. HCHLH is a disorder characterized by excessive sweating and increased sweat chloride levels. Affected individuals suffer from episodes of hyponatremic dehydration and report increased amounts of visible salt precipitates in sweat.<ref>PMID:21035102</ref>	+	[[https://www.uniprot.org/uniprot/CAH12_HUMAN CAH12_HUMAN]] Defects in CA12 are the cause of hyperchlorhidrosis isolated (HCHLH) [MIM:[https://omim.org/entry/143860 143860]]. HCHLH is a disorder characterized by excessive sweating and increased sweat chloride levels. Affected individuals suffer from episodes of hyponatremic dehydration and report increased amounts of visible salt precipitates in sweat.<ref>PMID:21035102</ref>
	== Function ==		== Function ==
-	[[~~http~~://www.uniprot.org/uniprot/CAH12_HUMAN CAH12_HUMAN]] Reversible hydration of carbon dioxide.	+	[[https://www.uniprot.org/uniprot/CAH12_HUMAN CAH12_HUMAN]] Reversible hydration of carbon dioxide.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 22:		Line 23:
	</div>		</div>
	<div class="pdbe-citations 6r71" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 6r71" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Carbonic anhydrase 3D structures\|Carbonic anhydrase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 27:		Line 31:
	</StructureSection>		</StructureSection>
	[[Category: Carbonate dehydratase]]		[[Category: Carbonate dehydratase]]
		+	[[Category: Human]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
	[[Category: Grazulis, S]]		[[Category: Grazulis, S]]

OCA at 06:52, 8 April 2020

OCA — Wed, 08 Apr 2020 06:52:27 GMT

←Older revision		Revision as of 06:52, 8 April 2020
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 6r71 is ~~ON HOLD~~ ~~until Paper~~ Publication	+	==Crystal structure of human carbonic anhydrase isozyme XII with 2-(benzenesulfonyl)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide==
		+	<StructureSection load='6r71' size='340' side='right'caption='[[6r71]], [[Resolution\|resolution]] 2.00Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[6r71]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6R71 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6R71 FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=JTW:4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide'>JTW</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[6r6f\|6r6f]], [[6r6y\|6r6y]], [[6r6j\|6r6j]]</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Carbonate_dehydratase Carbonate dehydratase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=4.2.1.1 4.2.1.1] </span></td></tr>
		+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6r71 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6r71 OCA], [http://pdbe.org/6r71 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6r71 RCSB], [http://www.ebi.ac.uk/pdbsum/6r71 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6r71 ProSAT]</span></td></tr>
		+	</table>
		+	== Disease ==
		+	[[http://www.uniprot.org/uniprot/CAH12_HUMAN CAH12_HUMAN]] Defects in CA12 are the cause of hyperchlorhidrosis isolated (HCHLH) [MIM:[http://omim.org/entry/143860 143860]]. HCHLH is a disorder characterized by excessive sweating and increased sweat chloride levels. Affected individuals suffer from episodes of hyponatremic dehydration and report increased amounts of visible salt precipitates in sweat.<ref>PMID:21035102</ref>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/CAH12_HUMAN CAH12_HUMAN]] Reversible hydration of carbon dioxide.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	By applying an approach of a "ring with two tails", a series of novel inhibitors possessing high-affinity and significant selectivity towards selected carbonic anhydrase (CA) isoforms has been designed. The "ring" consists of 2-chloro/bromo-benzenesulfonamide, where the sulfonamide group is as an anchor coordinating the Zn(II) in the active site of CAs, and halogen atom orients the ring affecting the affinity and selectivity. First "tail" is a substituent containing carbonyl, carboxyl, hydroxyl, ether groups or hydrophilic amide linkage. The second "tail" contains aryl- or alkyl-substituents attached through a sulfanyl or sulfonyl group. Both "tails" are connected to the benzene ring and play a crucial role in selectivity. Varying the substituents, we designed compounds selective for CA VII, CA IX, CA XII, or CA XIV. Since due to binding-linked protonation reactions the binding-ready fractions of the compound and protein are much lower than one, the "intrinsic" affinities were calculated that should be used to study correlations between crystal structures and the thermodynamics of binding for rational drug design. The "intrinsic" affinities together with the intrinsic enthalpies and entropies of binding together with co-crystal structures were used demonstrate structural factors determining major contributions for compound affinity and selectivity.

-	~~Authors:~~ Smirnov, A., ~~Manakova~~, E., Grazulis, S.	+	Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.,Zaksauskas A, Capkauskaite E, Jezepcikas L, Linkuviene V, Paketuryte V, Smirnov A, Leitans J, Kazaks A, Dvinskis E, Manakova E, Grazulis S, Tars K, Matulis D Eur J Med Chem. 2020 Jan 1;185:111825. doi: 10.1016/j.ejmech.2019.111825. Epub, 2019 Oct 31. PMID:31740053<ref>PMID:31740053</ref>

-	~~Description: Crystal structure~~ of ~~human carbonic anhydrase isozyme XII with 2~~-~~(benzenesulfonyl)~~-~~4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
		+	<div class="pdbe-citations 6r71" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Carbonate dehydratase]]
		+	[[Category: Large Structures]]
		+	[[Category: Grazulis, S]]
	[[Category: Manakova, E]]		[[Category: Manakova, E]]
	[[Category: Smirnov, A]]		[[Category: Smirnov, A]]
-	[[Category: ~~Grazulis, S~~]]	+	[[Category: Benzenesulfonamide]]
		+	[[Category: Carbonic anhydrase]]
		+	[[Category: Drug design]]
		+	[[Category: Lyase]]
		+	[[Category: Metal-binding]]

OCA at 05:39, 10 April 2019

OCA — Wed, 10 Apr 2019 05:39:17 GMT

←Older revision		Revision as of 05:39, 10 April 2019
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 6r71 is ON HOLD	+	The entry 6r71 is ON HOLD until Paper Publication

	Authors: Smirnov, A., Manakova, E., Grazulis, S.		Authors: Smirnov, A., Manakova, E., Grazulis, S.
Line 8:		Line 8:
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
	[[Category: Manakova, E]]		[[Category: Manakova, E]]
-	[[Category: Grazulis, S]]
	[[Category: Smirnov, A]]		[[Category: Smirnov, A]]
		+	[[Category: Grazulis, S]]

OCA: Protected "6r71" [edit=sysop:move=sysop]

OCA — Wed, 03 Apr 2019 05:05:30 GMT

Protected "6r71" [edit=sysop:move=sysop]

←Older revision

Revision as of 05:05, 3 April 2019

OCA: New page: '''Unreleased structure''' The entry 6r71 is ON HOLD Authors: Smirnov, A., Manakova, E., Grazulis, S. Description: Crystal structure of human carbonic anhydrase isozyme XII with 2-(ben...

OCA — Wed, 03 Apr 2019 05:05:27 GMT

New page: '''Unreleased structure''' The entry 6r71 is ON HOLD Authors: Smirnov, A., Manakova, E., Grazulis, S. Description: Crystal structure of human carbonic anhydrase isozyme XII with 2-(ben...

New page

'''Unreleased structure'''

The entry 6r71 is ON HOLD

Authors: Smirnov, A., Manakova, E., Grazulis, S.

Description: Crystal structure of human carbonic anhydrase isozyme XII with 2-(benzenesulfonyl)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide
[[Category: Unreleased Structures]]
[[Category: Manakova, E]]
[[Category: Grazulis, S]]
[[Category: Smirnov, A]]