5jqt - Revision history

OCA at 19:02, 20 September 2023

OCA — Wed, 20 Sep 2023 19:02:45 GMT

←Older revision		Revision as of 19:02, 20 September 2023
Line 3:		Line 3:
	<StructureSection load='5jqt' size='340' side='right'caption='[[5jqt]], [[Resolution\|resolution]] 1.36Å' scene=''>		<StructureSection load='5jqt' size='340' side='right'caption='[[5jqt]], [[Resolution\|resolution]] 1.36Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5jqt]] 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=5JQT OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5JQT FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5jqt]] 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=5JQT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5JQT FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6M4:1,1-DIHYDROXY-1,3-DIHYDRO-2,1-BENZOXABOROL-1-IUM'>6M4</scene>, <scene name='pdbligand=6M9:2,1-BENZOXABOROL-1(3H)-OL'>6M9</scene>, <scene name='pdbligand=HGB:4-(HYDROXYMERCURY)BENZOIC+ACID'>HGB</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]] 1.36Å</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=6M4:1,1-DIHYDROXY-1,3-DIHYDRO-2,1-BENZOXABOROL-1-IUM'>6M4</scene>, <scene name='pdbligand=6M9:2,1-BENZOXABOROL-1(3H)-OL'>6M9</scene>, <scene name='pdbligand=HGB:4-(HYDROXYMERCURY)BENZOIC+ACID'>HGB</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=5jqt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5jqt OCA], [https://pdbe.org/5jqt PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5jqt RCSB], [https://www.ebi.ac.uk/pdbsum/5jqt PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5jqt 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=5jqt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5jqt OCA], [~~http~~://pdbe.org/5jqt PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5jqt RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5jqt PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5jqt 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 ==
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	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Carbonate dehydratase]]~~	+	[[Category: Homo sapiens]]
-	~~[[Category: Human~~]]	+
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Alterio, V]]	+	[[Category: Alterio V]]
-	[[Category: ~~Esposito, D~~]]	+	[[Category: De Simone G]]
-	[[Category: Fiore, A Di]]	+	[[Category: Di Fiore A]]
-	[[Category: ~~Simone, G De]]~~	+	[[Category: Esposito D]]
-	~~[[Category: Benzoxaborole]]~~	+
-	~~[[Category: Boron]]~~	+
-	~~[[Category: Lyase]]~~	+
-	~~[[Category: Zinc~~]]	+

OCA at 09:23, 30 October 2019

OCA — Wed, 30 Oct 2019 09:23:37 GMT

←Older revision		Revision as of 09:23, 30 October 2019
Line 1:		Line 1:

	==Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4==		==Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4==
-	<StructureSection load='5jqt' size='340' side='right' caption='[[5jqt]], [[Resolution\|resolution]] 1.36Å' scene=''>	+	<StructureSection load='5jqt' size='340' side='right'caption='[[5jqt]], [[Resolution\|resolution]] 1.36Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5jqt]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5JQT OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5JQT FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5jqt]] 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=5JQT OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5JQT FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6M4:1,1-DIHYDROXY-1,3-DIHYDRO-2,1-BENZOXABOROL-1-IUM'>6M4</scene>, <scene name='pdbligand=6M9:2,1-BENZOXABOROL-1(3H)-OL'>6M9</scene>, <scene name='pdbligand=HGB:4-(HYDROXYMERCURY)BENZOIC+ACID'>HGB</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=6M4:1,1-DIHYDROXY-1,3-DIHYDRO-2,1-BENZOXABOROL-1-IUM'>6M4</scene>, <scene name='pdbligand=6M9:2,1-BENZOXABOROL-1(3H)-OL'>6M9</scene>, <scene name='pdbligand=HGB:4-(HYDROXYMERCURY)BENZOIC+ACID'>HGB</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=5jqt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5jqt OCA], [http://pdbe.org/5jqt PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5jqt RCSB], [http://www.ebi.ac.uk/pdbsum/5jqt PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5jqt 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=5jqt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5jqt OCA], [http://pdbe.org/5jqt PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5jqt RCSB], [http://www.ebi.ac.uk/pdbsum/5jqt PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5jqt ProSAT]</span></td></tr>
Line 21:		Line 22:
	</div>		</div>
	<div class="pdbe-citations 5jqt" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 5jqt" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Carbonic anhydrase 3D structures\|Carbonic anhydrase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 26:		Line 30:
	</StructureSection>		</StructureSection>
	[[Category: Carbonate dehydratase]]		[[Category: Carbonate dehydratase]]
		+	[[Category: Human]]
		+	[[Category: Large Structures]]
	[[Category: Alterio, V]]		[[Category: Alterio, V]]
	[[Category: Esposito, D]]		[[Category: Esposito, D]]

OCA at 17:21, 19 October 2016

OCA — Wed, 19 Oct 2016 17:21:33 GMT

←Older revision		Revision as of 17:21, 19 October 2016
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 5jqt is ~~ON HOLD~~ ~~until Paper~~ Publication	+	==Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4==
		+	<StructureSection load='5jqt' size='340' side='right' caption='[[5jqt]], [[Resolution\|resolution]] 1.36Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[5jqt]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5JQT OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5JQT FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6M4:1,1-DIHYDROXY-1,3-DIHYDRO-2,1-BENZOXABOROL-1-IUM'>6M4</scene>, <scene name='pdbligand=6M9:2,1-BENZOXABOROL-1(3H)-OL'>6M9</scene>, <scene name='pdbligand=HGB:4-(HYDROXYMERCURY)BENZOIC+ACID'>HGB</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=5jqt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5jqt OCA], [http://pdbe.org/5jqt PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5jqt RCSB], [http://www.ebi.ac.uk/pdbsum/5jqt PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5jqt 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 ==
		+	In this paper we report the synthesis of a series of benzoxaborole derivatives, their inhibition properties against some carbonic anhydrases (CAs), recognized as important drug targets, and the characterization of the binding mode of these molecules to the CA active site. Our data provide the first experimental evidence that benzoxaboroles can be efficiently used as CA inhibitors.

-	~~Authors: Alterio~~, V., Esposito, D., Di Fiore, A., ~~De Simone~~, G.	+	Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.,Alterio V, Cadoni R, Esposito D, Vullo D, Fiore AD, Monti SM, Caporale A, Ruvo M, Sechi M, Dumy P, Supuran CT, Simone G, Winum JY Chem Commun (Camb). 2016 Sep 29;52(80):11983-11986. PMID:27722534<ref>PMID:27722534</ref>

-	~~Description: Crystal structure~~ of ~~human carbonic anhydrase II in complex with Benzoxaborole at pH 7~~.4	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[Category: Unreleased Structures]]~~	+	</div>
-	~~[[Category~~: ~~Di Fiore, A]]~~	+	<div class="pdbe-citations 5jqt" style="background-color:#fffaf0;"></div>
-	~~[[Category: Esposito, D]]~~	+	== References ==
-	[[Category: ~~De Simone, G~~]]	+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Carbonate dehydratase]]
	[[Category: Alterio, V]]		[[Category: Alterio, V]]
		+	[[Category: Esposito, D]]
		+	[[Category: Fiore, A Di]]
		+	[[Category: Simone, G De]]
		+	[[Category: Benzoxaborole]]
		+	[[Category: Boron]]
		+	[[Category: Lyase]]
		+	[[Category: Zinc]]

OCA at 13:42, 1 June 2016

OCA — Wed, 01 Jun 2016 13:42:39 GMT

←Older revision		Revision as of 13:42, 1 June 2016
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

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

	Authors: Alterio, V., Esposito, D., Di Fiore, A., De Simone, G.		Authors: Alterio, V., Esposito, D., Di Fiore, A., De Simone, G.

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

OCA — Sun, 15 May 2016 15:46:48 GMT

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

←Older revision

Revision as of 15:46, 15 May 2016

OCA: New page: '''Unreleased structure''' The entry 5jqt is ON HOLD Authors: Alterio, V., Esposito, D., Di Fiore, A., De Simone, G. Description: Crystal structure of human carbonic anhydrase II in co...

OCA — Sun, 15 May 2016 15:46:46 GMT

New page: '''Unreleased structure''' The entry 5jqt is ON HOLD Authors: Alterio, V., Esposito, D., Di Fiore, A., De Simone, G. Description: Crystal structure of human carbonic anhydrase II in co...

New page

'''Unreleased structure'''

The entry 5jqt is ON HOLD

Authors: Alterio, V., Esposito, D., Di Fiore, A., De Simone, G.

Description: Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4
[[Category: Unreleased Structures]]
[[Category: Di Fiore, A]]
[[Category: Esposito, D]]
[[Category: De Simone, G]]
[[Category: Alterio, V]]