5e2n - Revision history

OCA at 06:10, 5 July 2023

2023-07-05T06:10:58Z

←Older revision		Revision as of 06:10, 5 July 2023
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	==Crystal structure of human carbonic anhydrase isozyme XIII with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide==		==Crystal structure of human carbonic anhydrase isozyme XIII with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide==
-	<StructureSection load='5e2n' size='340' side='right' caption='[[5e2n]], [[Resolution\|resolution]] 1.53Å' scene=''>	+	<StructureSection load='5e2n' size='340' side='right'caption='[[5e2n]], [[Resolution\|resolution]] 1.53Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5e2n]] is a 2 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Human Human~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5E2N OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5E2N FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5e2n]] 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=5E2N OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5E2N FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CIT:CITRIC+ACID'>CIT</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene>, <scene name='pdbligand=V14:3-(CYCLOOCTYLAMINO)-2,5,6-TRIFLUORO-4-[(2-HYDROXYETHYL)SULFONYL]BENZENESULFONAMIDE'>V14</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]] 1.53Å</td></tr>
-	~~<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5dog\|5dog]], [[5doh\|5doh]], [[5drs\|5drs]], [[5e2m\|5e2m]]</td></tr>~~	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CIT:CITRIC+ACID'>CIT</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene>, <scene name='pdbligand=V14:3-(CYCLOOCTYLAMINO)-2,5,6-TRIFLUORO-4-[(2-HYDROXYETHYL)SULFONYL]BENZENESULFONAMIDE'>V14</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">CA13 ([http://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'>[https://proteopedia.org/fgij/fg.htm?mol=5e2n FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5e2n OCA], [https://pdbe.org/5e2n PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5e2n RCSB], [https://www.ebi.ac.uk/pdbsum/5e2n PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5e2n 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/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~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5e2n FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5e2n OCA], [~~http~~://pdbe.org/5e2n PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5e2n RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5e2n PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5e2n ProSAT]</span></td></tr>	+
	</table>		</table>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/CAH13_HUMAN CAH13_HUMAN]] Reversible hydration of carbon dioxide.	+	[https://www.uniprot.org/uniprot/CAH13_HUMAN CAH13_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 23:		Line 21:

	==See Also==		==See Also==
-	*[[Carbonic anhydrase\|Carbonic anhydrase]]	+	*[[Carbonic anhydrase 3D structures\|Carbonic anhydrase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Carbonate dehydratase~~]]	+	[[Category: Homo sapiens]]
-	[[Category: ~~Human~~]]	+	[[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: Lyase-lyase inhibitor complex]]~~	+
-	~~[[Category: Metal-binding~~]]	+

OCA at 06:04, 8 March 2018

2018-03-08T06:04:18Z

←Older revision		Revision as of 06:04, 8 March 2018
Line 3:		Line 3:
	<StructureSection load='5e2n' size='340' side='right' caption='[[5e2n]], [[Resolution\|resolution]] 1.53Å' scene=''>		<StructureSection load='5e2n' size='340' side='right' caption='[[5e2n]], [[Resolution\|resolution]] 1.53Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5e2n]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5E2N OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5E2N FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5e2n]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5E2N OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5E2N FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CIT:CITRIC+ACID'>CIT</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene>, <scene name='pdbligand=V14:3-(CYCLOOCTYLAMINO)-2,5,6-TRIFLUORO-4-[(2-HYDROXYETHYL)SULFONYL]BENZENESULFONAMIDE'>V14</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"><scene name='pdbligand=CIT:CITRIC+ACID'>CIT</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene>, <scene name='pdbligand=V14:3-(CYCLOOCTYLAMINO)-2,5,6-TRIFLUORO-4-[(2-HYDROXYETHYL)SULFONYL]BENZENESULFONAMIDE'>V14</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">[[5dog\|5dog]], [[5doh\|5doh]], [[5drs\|5drs]], [[5e2m\|5e2m]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5dog\|5dog]], [[5doh\|5doh]], [[5drs\|5drs]], [[5e2m\|5e2m]]</td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">CA13 ([http://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'>[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='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://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5e2n FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5e2n OCA], [http://pdbe.org/5e2n PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5e2n RCSB], [http://www.ebi.ac.uk/pdbsum/5e2n PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5e2n 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=5e2n FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5e2n OCA], [http://pdbe.org/5e2n PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5e2n RCSB], [http://www.ebi.ac.uk/pdbsum/5e2n PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5e2n ProSAT]</span></td></tr>
Line 20:		Line 21:
	</div>		</div>
	<div class="pdbe-citations 5e2n" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 5e2n" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Carbonic anhydrase\|Carbonic anhydrase]]
	== References ==		== References ==
	<references/>		<references/>
Line 25:		Line 29:
	</StructureSection>		</StructureSection>
	[[Category: Carbonate dehydratase]]		[[Category: Carbonate dehydratase]]
		+	[[Category: Human]]
	[[Category: Grazulis, S]]		[[Category: Grazulis, S]]
	[[Category: Manakova, E]]		[[Category: Manakova, E]]

OCA at 07:54, 18 January 2017

2017-01-18T07:54:14Z

←Older revision		Revision as of 07:54, 18 January 2017
Line 11:		Line 11:
	== Function ==		== Function ==
	[[http://www.uniprot.org/uniprot/CAH13_HUMAN CAH13_HUMAN]] Reversible hydration of carbon dioxide.		[[http://www.uniprot.org/uniprot/CAH13_HUMAN CAH13_HUMAN]] Reversible hydration of carbon dioxide.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The goal of rational drug design is to understand structure-thermodynamics correlations in order to predict the chemical structure of a drug that would exhibit excellent affinity and selectivity for a target protein. In this study we explored the contribution of added functionalities of benzenesulfonamide inhibitors to the intrinsic binding affinity, enthalpy, and entropy for recombinant human carbonic anhydrases (CA) CA I, CA II, CA VII, CA IX, CA XII, and CA XIII. The binding enthalpies of compounds possessing similar chemical structures and affinities were found to be very different, spanning a range from -90 to +10 kJ mol-1 , and are compensated by a similar opposing entropy contribution. The intrinsic parameters of binding were determined by subtracting the linked protonation reactions. The sulfonamide group pKa values of the compounds were measured spectrophotometrically, and the protonation enthalpies were measured by isothermal titration calorimetry (ITC). Herein we describe the development of meta- or ortho-substituted fluorinated benzenesulfonamides toward the highly potent compound 10 h, which exhibits an observed dissociation constant value of 43 pm and an intrinsic dissociation constant value of 1.1 pm toward CA IX, an anticancer target that is highly overexpressed in various tumors. Fluorescence thermal shift assays, ITC, and X-ray crystallography were all applied in this work.
		+
		+	Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases.,Zubriene A, Smirnov A, Dudutiene V, Timm DD, Matuliene J, Michailoviene V, Zaksauskas A, Manakova E, Grazulis S, Matulis D ChemMedChem. 2016 Dec 21. doi: 10.1002/cmdc.201600509. PMID:28001003<ref>PMID:28001003</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 5e2n" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 21:25, 5 October 2016

2016-10-05T21:25:15Z

←Older revision		Revision as of 21:25, 5 October 2016
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry 5e2n is ON HOLD until Paper Publication~~	+	==Crystal structure of human carbonic anhydrase isozyme XIII with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide==
-		+	<StructureSection load='5e2n' size='340' side='right' caption='[[5e2n]], [[Resolution\|resolution]] 1.53Å' scene=''>
-	~~Authors: Manakova, E., Smirnov, A., Grazulis, S.~~	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>[[5e2n]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5E2N OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5E2N FirstGlance]. <br>
-	~~Description:~~ Crystal structure of human carbonic anhydrase isozyme XIII with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CIT:CITRIC+ACID'>CIT</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene>, <scene name='pdbligand=V14:3-(CYCLOOCTYLAMINO)-2,5,6-TRIFLUORO-4-[(2-HYDROXYETHYL)SULFONYL]BENZENESULFONAMIDE'>V14</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
-	[[Category: ~~Unreleased Structures~~]]	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5dog\|5dog]], [[5doh\|5doh]], [[5drs\|5drs]], [[5e2m\|5e2m]]</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://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5e2n FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5e2n OCA], [http://pdbe.org/5e2n PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5e2n RCSB], [http://www.ebi.ac.uk/pdbsum/5e2n PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5e2n ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/CAH13_HUMAN CAH13_HUMAN]] Reversible hydration of carbon dioxide.
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Carbonate dehydratase]]
		+	[[Category: Grazulis, S]]
	[[Category: Manakova, E]]		[[Category: Manakova, E]]
-	[[Category: Grazulis, S]]
	[[Category: Smirnov, A]]		[[Category: Smirnov, A]]
		+	[[Category: Benzenesulfonamide]]
		+	[[Category: Carbonic anhydrase]]
		+	[[Category: Drug design]]
		+	[[Category: Lyase]]
		+	[[Category: Lyase-lyase inhibitor complex]]
		+	[[Category: Metal-binding]]

OCA at 11:35, 16 December 2015

2015-12-16T11:35:58Z

←Older revision		Revision as of 11:35, 16 December 2015
Line 7:		Line 7:
	Description: Crystal structure of human carbonic anhydrase isozyme XIII with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide		Description: Crystal structure of human carbonic anhydrase isozyme XIII with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
		+	[[Category: Manakova, E]]
	[[Category: Grazulis, S]]		[[Category: Grazulis, S]]
	[[Category: Smirnov, A]]		[[Category: Smirnov, A]]
-	[[Category: Manakova, E]]

OCA at 02:54, 16 October 2015

2015-10-16T02:54:42Z

←Older revision		Revision as of 02:54, 16 October 2015
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 5e2n is ON HOLD	+	The entry 5e2n is ON HOLD until Paper Publication

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

OCA: Protected "5e2n" [edit=sysop:move=sysop]

2015-10-07T12:53:22Z

Protected "5e2n" [edit=sysop:move=sysop]

←Older revision

Revision as of 12:53, 7 October 2015

OCA: New page: '''Unreleased structure''' The entry 5e2n is ON HOLD Authors: Manakova, E., Smirnov, A., Grazulis, S. Description: Crystal structure of human carbonic anhydrase isozyme XIII with 3-(cy...

2015-10-07T12:53:20Z

New page: '''Unreleased structure''' The entry 5e2n is ON HOLD Authors: Manakova, E., Smirnov, A., Grazulis, S. Description: Crystal structure of human carbonic anhydrase isozyme XIII with 3-(cy...

New page

'''Unreleased structure'''

The entry 5e2n is ON HOLD

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

Description: Crystal structure of human carbonic anhydrase isozyme XIII with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
[[Category: Unreleased Structures]]
[[Category: Grazulis, S]]
[[Category: Smirnov, A]]
[[Category: Manakova, E]]