8c0q - Revision history

OCA at 08:20, 7 February 2024

OCA — Wed, 07 Feb 2024 08:20:05 GMT

←Older revision		Revision as of 08:20, 7 February 2024
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[8c0q]] 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=8C0Q OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8C0Q FirstGlance]. <br>		<table><tr><td colspan='2'>[[8c0q]] 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=8C0Q OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8C0Q FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=SWU:(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide'>SWU</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]] 1.67Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=SWU:(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide'>SWU</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=8c0q FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8c0q OCA], [https://pdbe.org/8c0q PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8c0q RCSB], [https://www.ebi.ac.uk/pdbsum/8c0q PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8c0q 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=8c0q FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8c0q OCA], [https://pdbe.org/8c0q PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8c0q RCSB], [https://www.ebi.ac.uk/pdbsum/8c0q PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8c0q ProSAT]</span></td></tr>
	</table>		</table>
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	== Function ==		== Function ==
	[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>		[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;">
-	== Publication Abstract from PubMed ==
-	Aliphatic sulfonamides are an interesting class of carbonic anhydrase inhibitors (CAIs) proven to be effective for several carbonic anhydrase (CA) isoforms involved in pathologic states. Here we report the crystallographic structures of hCA II in complex with two aliphatic sulfonamides incorporating coumarin rings, which showed a good inhibition and selectivity for this isoform. Although these two molecules have a very similar chemical structure, differing only in the substitution of the two aliphatic hydrogen atoms with two fluorine atoms, they adopt a significantly different binding mode within the enzyme active site. Theoretical binding free energy calculations, performed to rationalize these data, showed that a delicate balance of electrostatic and steric effects modulate the protein-ligand interactions. Data presented here can be fruitfully used for the rational design of novel and effective isozyme-specific inhibitor molecules.
-
-	A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors.,Langella E, Esposito D, Monti SM, Supuran CT, De Simone G, Alterio V Biology (Basel). 2023 Feb 10;12(2):281. doi: 10.3390/biology12020281. PMID:36829558<ref>PMID:36829558</ref>
-
-	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	</div>
-	<div class="pdbe-citations 8c0q" style="background-color:#fffaf0;"></div>
	== References ==		== References ==
	<references/>		<references/>

OCA at 07:34, 8 March 2023

OCA — Wed, 08 Mar 2023 07:34:01 GMT

←Older revision		Revision as of 07:34, 8 March 2023
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-	'''Unreleased structure'''

-	~~The entry~~ 8c0q is ~~ON HOLD until Paper~~ Publication	+	==Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative.==
		+	<StructureSection load='8c0q' size='340' side='right'caption='[[8c0q]], [[Resolution\|resolution]] 1.67Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[8c0q]] 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=8C0Q OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8C0Q FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=SWU:(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide'>SWU</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=8c0q FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8c0q OCA], [https://pdbe.org/8c0q PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8c0q RCSB], [https://www.ebi.ac.uk/pdbsum/8c0q PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8c0q ProSAT]</span></td></tr>
		+	</table>
		+	== Disease ==
		+	[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 ==
		+	[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;">
		+	== Publication Abstract from PubMed ==
		+	Aliphatic sulfonamides are an interesting class of carbonic anhydrase inhibitors (CAIs) proven to be effective for several carbonic anhydrase (CA) isoforms involved in pathologic states. Here we report the crystallographic structures of hCA II in complex with two aliphatic sulfonamides incorporating coumarin rings, which showed a good inhibition and selectivity for this isoform. Although these two molecules have a very similar chemical structure, differing only in the substitution of the two aliphatic hydrogen atoms with two fluorine atoms, they adopt a significantly different binding mode within the enzyme active site. Theoretical binding free energy calculations, performed to rationalize these data, showed that a delicate balance of electrostatic and steric effects modulate the protein-ligand interactions. Data presented here can be fruitfully used for the rational design of novel and effective isozyme-specific inhibitor molecules.

-	~~Authors: Alterio~~, V., De Simone, G., ~~Esposito, D~~.	+	A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, a Still Poorly Investigated Class of CA Inhibitors.,Langella E, Esposito D, Monti SM, Supuran CT, De Simone G, Alterio V Biology (Basel). 2023 Feb 10;12(2):281. doi: 10.3390/biology12020281. PMID:36829558<ref>PMID:36829558</ref>

-	~~Description: Crystal structure of human carbonic anhydrase II in complex with~~ a ~~coumarin derivative~~.	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased Structures~~]]	+	</div>
-	[[Category: ~~Esposito, D~~]]	+	<div class="pdbe-citations 8c0q" style="background-color:#fffaf0;"></div>
-	[[Category: Alterio, V]]	+	== References ==
-	[[Category: De Simone, G]]	+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Homo sapiens]]
		+	[[Category: Large Structures]]
		+	[[Category: Alterio V]]
		+	[[Category: De Simone G]]
		+	[[Category: Esposito D]]

OCA at 04:49, 25 January 2023

OCA — Wed, 25 Jan 2023 04:49:39 GMT

←Older revision		Revision as of 04:49, 25 January 2023
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 8c0q is ON HOLD	+	The entry 8c0q is ON HOLD until Paper Publication

	Authors: Alterio, V., De Simone, G., Esposito, D.		Authors: Alterio, V., De Simone, G., Esposito, D.
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	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
	[[Category: Esposito, D]]		[[Category: Esposito, D]]
-	[[Category: De Simone, G]]
	[[Category: Alterio, V]]		[[Category: Alterio, V]]
		+	[[Category: De Simone, G]]

OCA: Protected "8c0q" [edit=sysop:move=sysop]

OCA — Wed, 28 Dec 2022 05:32:43 GMT

Protected "8c0q" [edit=sysop:move=sysop]

←Older revision

Revision as of 05:32, 28 December 2022

OCA: New page: '''Unreleased structure''' The entry 8c0q is ON HOLD Authors: Alterio, V., De Simone, G., Esposito, D. Description: Crystal structure of human carbonic anhydrase II in complex with a c...

OCA — Wed, 28 Dec 2022 05:32:42 GMT

New page: '''Unreleased structure''' The entry 8c0q is ON HOLD Authors: Alterio, V., De Simone, G., Esposito, D. Description: Crystal structure of human carbonic anhydrase II in complex with a c...

New page

'''Unreleased structure'''

The entry 8c0q is ON HOLD

Authors: Alterio, V., De Simone, G., Esposito, D.

Description: Crystal structure of human carbonic anhydrase II in complex with a coumarin derivative.
[[Category: Unreleased Structures]]
[[Category: Esposito, D]]
[[Category: De Simone, G]]
[[Category: Alterio, V]]