5nee - Revision history

OCA at 12:51, 15 November 2023

OCA — Wed, 15 Nov 2023 12:51:21 GMT

←Older revision		Revision as of 12:51, 15 November 2023
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	==Crystal structure of human carbonic anhydrase II in complex with the inhibitor 5-[2-(morpholine-4-carbonyl)1,3-oxazol-5-yl)]thiophene-2-sulfonammide==		==Crystal structure of human carbonic anhydrase II in complex with the inhibitor 5-[2-(morpholine-4-carbonyl)1,3-oxazol-5-yl)]thiophene-2-sulfonammide==
-	<StructureSection load='5nee' size='340' side='right' caption='[[5nee]], [[Resolution\|resolution]] 1.70Å' scene=''>	+	<StructureSection load='5nee' size='340' side='right'caption='[[5nee]], [[Resolution\|resolution]] 1.70Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5nee]] is a 1 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=5NEE OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5NEE FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5nee]] is a 1 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=5NEE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5NEE FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=8V5:5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide'>8V5</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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]] 1.7Å</td></tr>
-	~~<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">CA2 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>~~	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=8V5:5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide'>8V5</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></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'>[https://proteopedia.org/fgij/fg.htm?mol=5nee FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5nee OCA], [https://pdbe.org/5nee PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5nee RCSB], [https://www.ebi.ac.uk/pdbsum/5nee PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5nee 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=5nee FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5nee OCA], [~~http~~://pdbe.org/5nee PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5nee RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5nee PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5nee ProSAT]</span></td></tr>	+
	</table>		</table>
	== Disease ==		== Disease ==
-	[~~[http~~://www.uniprot.org/uniprot/CAH2_HUMAN CAH2_HUMAN]] Defects in CA2 are the cause of osteopetrosis autosomal recessive type 3 (OPTB3) [MIM:[~~http~~://omim.org/entry/259730 259730]]; also known as osteopetrosis with renal tubular acidosis, carbonic anhydrase II deficiency syndrome, Guibaud-Vainsel syndrome or marble brain disease. Osteopetrosis is a rare genetic disease characterized by abnormally dense bone, due to defective resorption of immature bone. The disorder occurs in two forms: a severe autosomal recessive form occurring in utero, infancy, or childhood, and a benign autosomal dominant form occurring in adolescence or adulthood. Autosomal recessive osteopetrosis is usually associated with normal or elevated amount of non-functional osteoclasts. OPTB3 is associated with renal tubular acidosis, cerebral calcification (marble brain disease) and in some cases with mental retardation.<ref>PMID:1928091</ref> <ref>PMID:1542674</ref> <ref>PMID:8834238</ref> <ref>PMID:9143915</ref> <ref>PMID:15300855</ref>	+	[https://www.uniprot.org/uniprot/CAH2_HUMAN CAH2_HUMAN] Defects in CA2 are the cause of osteopetrosis autosomal recessive type 3 (OPTB3) [MIM:[https://omim.org/entry/259730 259730]; also known as osteopetrosis with renal tubular acidosis, carbonic anhydrase II deficiency syndrome, Guibaud-Vainsel syndrome or marble brain disease. Osteopetrosis is a rare genetic disease characterized by abnormally dense bone, due to defective resorption of immature bone. The disorder occurs in two forms: a severe autosomal recessive form occurring in utero, infancy, or childhood, and a benign autosomal dominant form occurring in adolescence or adulthood. Autosomal recessive osteopetrosis is usually associated with normal or elevated amount of non-functional osteoclasts. OPTB3 is associated with renal tubular acidosis, cerebral calcification (marble brain disease) and in some cases with mental retardation.<ref>PMID:1928091</ref> <ref>PMID:1542674</ref> <ref>PMID:8834238</ref> <ref>PMID:9143915</ref> <ref>PMID:15300855</ref>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/CAH2_HUMAN CAH2_HUMAN]] Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye.<ref>PMID:10550681</ref> <ref>PMID:11831900</ref>	+	[https://www.uniprot.org/uniprot/CAH2_HUMAN CAH2_HUMAN] Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye.<ref>PMID:10550681</ref> <ref>PMID:11831900</ref>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 24:		Line 23:

	==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: Ferraroni, M]]	+	[[Category: Ferraroni M]]
-	[[Category: Krasavin, M]]	+	[[Category: Krasavin M]]
-	[[Category: Supuran~~, C T]]~~	+	[[Category: Supuran CT]]
-	~~[[Category: Lyase~~]]	+

OCA at 07:31, 4 July 2018

OCA — Wed, 04 Jul 2018 07:31:12 GMT

←Older revision		Revision as of 07:31, 4 July 2018
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	<StructureSection load='5nee' size='340' side='right' caption='[[5nee]], [[Resolution\|resolution]] 1.70Å' scene=''>		<StructureSection load='5nee' size='340' side='right' caption='[[5nee]], [[Resolution\|resolution]] 1.70Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5nee]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5NEE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5NEE FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5nee]] is a 1 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=5NEE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5NEE FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=8V5:5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide'>8V5</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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=8V5:5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide'>8V5</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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">CA2 ([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=5nee FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5nee OCA], [http://pdbe.org/5nee PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5nee RCSB], [http://www.ebi.ac.uk/pdbsum/5nee PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5nee 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=5nee FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5nee OCA], [http://pdbe.org/5nee PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5nee RCSB], [http://www.ebi.ac.uk/pdbsum/5nee PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5nee ProSAT]</span></td></tr>
Line 21:		Line 22:
	</div>		</div>
	<div class="pdbe-citations 5nee" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 5nee" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Carbonic anhydrase\|Carbonic anhydrase]]
	== References ==		== References ==
	<references/>		<references/>
Line 26:		Line 30:
	</StructureSection>		</StructureSection>
	[[Category: Carbonate dehydratase]]		[[Category: Carbonate dehydratase]]
		+	[[Category: Human]]
	[[Category: Ferraroni, M]]		[[Category: Ferraroni, M]]
	[[Category: Krasavin, M]]		[[Category: Krasavin, M]]
	[[Category: Supuran, C T]]		[[Category: Supuran, C T]]
	[[Category: Lyase]]		[[Category: Lyase]]

OCA at 07:10, 6 December 2017

OCA — Wed, 06 Dec 2017 07:10:34 GMT

←Older revision		Revision as of 07:10, 6 December 2017
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 5nee is ~~ON HOLD~~ ~~until Paper~~ Publication	+	==Crystal structure of human carbonic anhydrase II in complex with the inhibitor 5-[2-(morpholine-4-carbonyl)1,3-oxazol-5-yl)]thiophene-2-sulfonammide==
		+	<StructureSection load='5nee' size='340' side='right' caption='[[5nee]], [[Resolution\|resolution]] 1.70Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[5nee]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5NEE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5NEE FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=8V5:5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide'>8V5</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></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=5nee FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5nee OCA], [http://pdbe.org/5nee PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5nee RCSB], [http://www.ebi.ac.uk/pdbsum/5nee PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5nee ProSAT]</span></td></tr>
		+	</table>
		+	== Disease ==
		+	[[http://www.uniprot.org/uniprot/CAH2_HUMAN CAH2_HUMAN]] Defects in CA2 are the cause of osteopetrosis autosomal recessive type 3 (OPTB3) [MIM:[http://omim.org/entry/259730 259730]]; also known as osteopetrosis with renal tubular acidosis, carbonic anhydrase II deficiency syndrome, Guibaud-Vainsel syndrome or marble brain disease. Osteopetrosis is a rare genetic disease characterized by abnormally dense bone, due to defective resorption of immature bone. The disorder occurs in two forms: a severe autosomal recessive form occurring in utero, infancy, or childhood, and a benign autosomal dominant form occurring in adolescence or adulthood. Autosomal recessive osteopetrosis is usually associated with normal or elevated amount of non-functional osteoclasts. OPTB3 is associated with renal tubular acidosis, cerebral calcification (marble brain disease) and in some cases with mental retardation.<ref>PMID:1928091</ref> <ref>PMID:1542674</ref> <ref>PMID:8834238</ref> <ref>PMID:9143915</ref> <ref>PMID:15300855</ref>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/CAH2_HUMAN CAH2_HUMAN]] Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye.<ref>PMID:10550681</ref> <ref>PMID:11831900</ref>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Two lead 1,3-oxazole-based carbonic anhydrase inhibitors (CAIs) earlier identified as selective, picomolar inhibitors of hCA II (a cytosolic target for treatment of glaucoma) have been investigated further. Firstly, they were found to be conveniently synthesized on multigram scale, which enables further development. These compounds were found to be comparable in efficacy to dorzolamide eye drops when applied in the eye drop form as well. Finally, the reasons for unusually high potency of these compounds became understood from their high-resolution X-ray crystallography structures. These data significantly expand our understanding of heterocycle-based primary sulfonamides, many of which have recently emerged from our labs - particularly, from the corneal permeability standpoint.

-	~~Authors~~: Ferraroni, M., Supuran, C.T., ~~Krasavin, M~~.	+	1,3-Oxazole-based selective picomolar inhibitors of cytosolic human carbonic anhydrase II alleviate ocular hypertension in rabbits: Potency is supported by X-ray crystallography of two leads.,Ferraroni M, Lucarini L, Masini E, Korsakov M, Scozzafava A, Supuran CT, Krasavin M Bioorg Med Chem. 2017 Sep 1;25(17):4560-4565. doi: 10.1016/j.bmc.2017.06.054., Epub 2017 Jul 11. PMID:28728897<ref>PMID:28728897</ref>

-	~~Description: Crystal structure~~ of ~~human carbonic anhydrase II in complex with~~ the ~~inhibitor 5~~-[2-~~(morpholine-4-carbonyl)1,3-oxazol-5-yl)]thiophene-2-sulfonammide~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[Category~~: ~~Unreleased Structures]]~~	+	</div>
-	~~[[Category: Krasavin, M]]~~	+	<div class="pdbe-citations 5nee" style="background-color:#fffaf0;"></div>
-	[[Category: ~~Supuran, C.T~~]]	+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Carbonate dehydratase]]
	[[Category: Ferraroni, M]]		[[Category: Ferraroni, M]]
		+	[[Category: Krasavin, M]]
		+	[[Category: Supuran, C T]]
		+	[[Category: Lyase]]

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

OCA — Wed, 05 Apr 2017 09:57:22 GMT

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

←Older revision

Revision as of 09:57, 5 April 2017

OCA: New page: '''Unreleased structure''' The entry 5nee is ON HOLD until Paper Publication Authors: Ferraroni, M., Supuran, C.T., Krasavin, M. Description: Crystal structure of human carbonic anhydr...

OCA — Wed, 05 Apr 2017 09:57:20 GMT

New page: '''Unreleased structure''' The entry 5nee is ON HOLD until Paper Publication Authors: Ferraroni, M., Supuran, C.T., Krasavin, M. Description: Crystal structure of human carbonic anhydr...

New page

'''Unreleased structure'''

The entry 5nee is ON HOLD until Paper Publication

Authors: Ferraroni, M., Supuran, C.T., Krasavin, M.

Description: Crystal structure of human carbonic anhydrase II in complex with the inhibitor 5-[2-(morpholine-4-carbonyl)1,3-oxazol-5-yl)]thiophene-2-sulfonammide
[[Category: Unreleased Structures]]
[[Category: Krasavin, M]]
[[Category: Supuran, C.T]]
[[Category: Ferraroni, M]]