3oik - Revision history

OCA at 09:39, 6 September 2023

2023-09-06T09:39:56Z

←Older revision		Revision as of 09:39, 6 September 2023
Line 3:		Line 3:
	<StructureSection load='3oik' size='340' side='right'caption='[[3oik]], [[Resolution\|resolution]] 1.50Å' scene=''>		<StructureSection load='3oik' size='340' side='right'caption='[[3oik]], [[Resolution\|resolution]] 1.50Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3oik]] is a 1 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=3OIK OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3OIK FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3oik]] 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=3OIK OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3OIK FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=WZB:(9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL+DISULFAMATE'>WZB</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]] 1.5Å</td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3oil\|3oil]], [[3oim\|3oim]], [[3oku\|3oku]], [[3okv\|3okv]]</div></td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=WZB:(9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL+DISULFAMATE'>WZB</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 ([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=3oik FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3oik OCA], [https://pdbe.org/3oik PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3oik RCSB], [https://www.ebi.ac.uk/pdbsum/3oik PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3oik 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=3oik FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3oik OCA], [https://pdbe.org/3oik PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3oik RCSB], [https://www.ebi.ac.uk/pdbsum/3oik PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3oik ProSAT]</span></td></tr>
	</table>		</table>
	== Disease ==		== 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>	+	[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 ==
-	[[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 ==~~	+
-	Carbonic anhydrase (CA) catalyzes the reversible hydration of carbon dioxide to hydrogen carbonate, and its role in maintaining pH balance has made it an attractive drug target. Steroidal sulfamate esters, inhibitors of the cancer drug target steroid sulfatase (STS), are sequestered in vivo by CA II in red blood cells, which may be the origin of their excellent drug properties. Understanding the structural basis of this is important for drug design. Structures of CA II complexed with 2-methoxyestradiol 3-O-sulfamate (3), 2-ethylestradiol 3,17-O,O-bis(sulfamate) (4), and 2-methoxyestradiol 17-O-sulfamate (5) are reported to 2.10, 1.85, and 1.64 A, respectively. Inhibitor 3 interacts with the active site Zn(II) ion through the 3-O-sulfamate, while inhibitors 4 and 5 bind through their 17-O-sulfamate. Comparison of the IC(50) values for CA II inhibition gave respective values of 56, 662, 2113, 169, 770, and 86 nM for estrone 3-O-sulfamate (1), 2-methoxyestradiol 3,17-O,O-bis(sulfamate) (2), 3, 4, 5, and 5'-((4H-1,2,4-triazol-4-yl)methyl)-3-chloro-2'-cyanobiphenyl-4-yl sulfamate (6), a nonsteroidal dual aromatase-sulfatase inhibitor. Inhibitors 2, 5, and 6 showed binding to a second adjacent site that is capable of binding both steroidal and nonsteroidal ligands. Examination of both IC(50) values and crystal structures suggests that 2-substituents on the steroid nucleus hinder binding via a 3-O-sulfamate, leading to coordination through a 17-O-sulfamate if present. These results underline the influence of small structural changes on affinity and mode of binding, the degree of flexibility in the design of sulfamate-based inhibitors, and suggest a strategy for inhibitors which interact with both the active site and the second adjacent binding site simultaneously that could be both potent and selective.	+
-		+
-	Structures of Human Carbonic Anhydrase II/Inhibitor Complexes Reveal a Second Binding Site for Steroidal and Nonsteroidal Inhibitors (,).,Cozier GE, Leese MP, Lloyd MD, Baker MD, Thiyagarajan N, Acharya KR, Potter BV Biochemistry. 2010 Mar 29. PMID:20297840<ref>PMID:20297840</ref>	+
-		+
-	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~	+
-	~~</div>~~	+
-	~~<div class="pdbe-citations 3oik" style="background-color:#fffaf0;"></div~~>	+

	==See Also==		==See Also==
Line 30:		Line 19:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Carbonate dehydratase]]~~	+	[[Category: Homo sapiens]]
-	~~[[Category: Human~~]]	+
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Agbandje-McKenna, M]]	+	[[Category: Agbandje-McKenna M]]
-	[[Category: Joubert~~, A M~~]]	+	[[Category: Joubert AM]]
-	[[Category: McKenna, R]]	+	[[Category: McKenna R]]
-	[[Category: Robbins~~, A H~~]]	+	[[Category: Robbins AH]]
-	[[Category: Silverman~~, D N~~]]	+	[[Category: Silverman DN]]
-	[[Category: Sippel~~, K H~~]]	+	[[Category: Sippel KH]]
-	[[Category: Stander~~, B A~~]]	+	[[Category: Stander BA]]
-	[[Category: Tu~~, C K]]~~	+	[[Category: Tu CK]]
-	~~[[Category: 2-ethylestrone]]~~	+
-	~~[[Category: Carbon dioxide/bicarbonate conversion]]~~	+
-	~~[[Category: Estradiol]]~~	+
-	~~[[Category: Lyase]]~~	+
-	~~[[Category: Mixed alpha-beta]]~~	+
-	~~[[Category: Sulfamate~~]]	+

OCA at 10:44, 18 May 2022

2022-05-18T10:44:52Z

←Older revision		Revision as of 10:44, 18 May 2022
Line 1:		Line 1:

	==Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) bound by 2-Ethylestradiol 3,17-O,O-bis-sulfamate==		==Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) bound by 2-Ethylestradiol 3,17-O,O-bis-sulfamate==
-	<StructureSection load='3oik' size='340' side='right' caption='[[3oik]], [[Resolution\|resolution]] 1.50Å' scene=''>	+	<StructureSection load='3oik' size='340' side='right'caption='[[3oik]], [[Resolution\|resolution]] 1.50Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3oik]] 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=3OIK OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3OIK FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3oik]] is a 1 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=3OIK OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3OIK FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=WZB:(9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL+DISULFAMATE'>WZB</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=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=WZB:(9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL+DISULFAMATE'>WZB</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">[[3oil\|3oil]], [[3oim\|3oim]], [[3oku\|3oku]], [[3okv\|3okv]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3oil\|3oil]], [[3oim\|3oim]], [[3oku\|3oku]], [[3okv\|3okv]]</div></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='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">CA2 ([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'>[~~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'>[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'>[~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3oik FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3oik OCA], [~~http~~://pdbe.org/3oik PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=3oik RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/3oik PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=3oik 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=3oik FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3oik OCA], [https://pdbe.org/3oik PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3oik RCSB], [https://www.ebi.ac.uk/pdbsum/3oik PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3oik 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 25:		Line 25:

	==See Also==		==See Also==
-	*[[Carbonic anhydrase\|Carbonic anhydrase]]	+	*[[Carbonic anhydrase 3D structures\|Carbonic anhydrase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 32:		Line 32:
	[[Category: Carbonate dehydratase]]		[[Category: Carbonate dehydratase]]
	[[Category: Human]]		[[Category: Human]]
		+	[[Category: Large Structures]]
	[[Category: Agbandje-McKenna, M]]		[[Category: Agbandje-McKenna, M]]
	[[Category: Joubert, A M]]		[[Category: Joubert, A M]]

OCA at 14:01, 5 August 2016

2016-08-05T14:01:36Z

←Older revision		Revision as of 14:01, 5 August 2016
Line 1:		Line 1:
		+
	==Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) bound by 2-Ethylestradiol 3,17-O,O-bis-sulfamate==		==Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) bound by 2-Ethylestradiol 3,17-O,O-bis-sulfamate==
	<StructureSection load='3oik' size='340' side='right' caption='[[3oik]], [[Resolution\|resolution]] 1.50Å' scene=''>		<StructureSection load='3oik' size='340' side='right' caption='[[3oik]], [[Resolution\|resolution]] 1.50Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3oik]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Homo_sapiens Homo sapiens~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3OIK OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3OIK FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3oik]] 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=3OIK OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3OIK FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=WZB:(9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL+DISULFAMATE'>WZB</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=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=WZB:(9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL+DISULFAMATE'>WZB</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">[[3oil\|3oil]], [[3oim\|3oim]], [[3oku\|3oku]], [[3okv\|3okv]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3oil\|3oil]], [[3oim\|3oim]], [[3oku\|3oku]], [[3okv\|3okv]]</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 ~~Homo sapiens~~])</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=3oik FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3oik OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3oik RCSB], [http://www.ebi.ac.uk/pdbsum/3oik PDBsum]</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=3oik FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3oik OCA], [http://pdbe.org/3oik PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3oik RCSB], [http://www.ebi.ac.uk/pdbsum/3oik PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3oik ProSAT]</span></td></tr>
	</table>		</table>
	== Disease ==		== Disease ==
Line 21:		Line 22:
	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
		+	<div class="pdbe-citations 3oik" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
Line 29:		Line 31:
	</StructureSection>		</StructureSection>
	[[Category: Carbonate dehydratase]]		[[Category: Carbonate dehydratase]]
-	[[Category: ~~Homo sapiens~~]]	+	[[Category: Human]]
	[[Category: Agbandje-McKenna, M]]		[[Category: Agbandje-McKenna, M]]
	[[Category: Joubert, A M]]		[[Category: Joubert, A M]]

OCA at 07:16, 19 December 2014

2014-12-19T07:16:51Z

←Older revision		Revision as of 07:16, 19 December 2014
Line 1:		Line 1:
-	~~{{STRUCTURE_3oik\| PDB=3oik \| SCENE= }}~~	+	==Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) bound by 2-Ethylestradiol 3,17-O,O-bis-sulfamate==
-	===Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) bound by 2-Ethylestradiol 3,17-O,O-bis-sulfamate===	+	<StructureSection load='3oik' size='340' side='right' caption='[[3oik]], [[Resolution\|resolution]] 1.50Å' scene=''>
-	~~{{ABSTRACT_PUBMED_20297840}}~~	+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[3oik]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3OIK OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3OIK FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=WZB:(9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL+DISULFAMATE'>WZB</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">[[3oil\|3oil]], [[3oim\|3oim]], [[3oku\|3oku]], [[3okv\|3okv]]</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 Homo sapiens])</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=3oik FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3oik OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3oik RCSB], [http://www.ebi.ac.uk/pdbsum/3oik PDBsum]</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 ==
		+	Carbonic anhydrase (CA) catalyzes the reversible hydration of carbon dioxide to hydrogen carbonate, and its role in maintaining pH balance has made it an attractive drug target. Steroidal sulfamate esters, inhibitors of the cancer drug target steroid sulfatase (STS), are sequestered in vivo by CA II in red blood cells, which may be the origin of their excellent drug properties. Understanding the structural basis of this is important for drug design. Structures of CA II complexed with 2-methoxyestradiol 3-O-sulfamate (3), 2-ethylestradiol 3,17-O,O-bis(sulfamate) (4), and 2-methoxyestradiol 17-O-sulfamate (5) are reported to 2.10, 1.85, and 1.64 A, respectively. Inhibitor 3 interacts with the active site Zn(II) ion through the 3-O-sulfamate, while inhibitors 4 and 5 bind through their 17-O-sulfamate. Comparison of the IC(50) values for CA II inhibition gave respective values of 56, 662, 2113, 169, 770, and 86 nM for estrone 3-O-sulfamate (1), 2-methoxyestradiol 3,17-O,O-bis(sulfamate) (2), 3, 4, 5, and 5'-((4H-1,2,4-triazol-4-yl)methyl)-3-chloro-2'-cyanobiphenyl-4-yl sulfamate (6), a nonsteroidal dual aromatase-sulfatase inhibitor. Inhibitors 2, 5, and 6 showed binding to a second adjacent site that is capable of binding both steroidal and nonsteroidal ligands. Examination of both IC(50) values and crystal structures suggests that 2-substituents on the steroid nucleus hinder binding via a 3-O-sulfamate, leading to coordination through a 17-O-sulfamate if present. These results underline the influence of small structural changes on affinity and mode of binding, the degree of flexibility in the design of sulfamate-based inhibitors, and suggest a strategy for inhibitors which interact with both the active site and the second adjacent binding site simultaneously that could be both potent and selective.

-	~~==Disease==~~	+	Structures of Human Carbonic Anhydrase II/Inhibitor Complexes Reveal a Second Binding Site for Steroidal and Nonsteroidal Inhibitors (,).,Cozier GE, Leese MP, Lloyd MD, Baker MD, Thiyagarajan N, Acharya KR, Potter BV Biochemistry. 2010 Mar 29. PMID:20297840<ref>PMID:20297840</ref>
-	~~[[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==~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[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>
-		+
-	~~==About this Structure==~~	+
-	[[3oik]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3OIK OCA].	+

	==See Also==		==See Also==
	*[[Carbonic anhydrase\|Carbonic anhydrase]]		*[[Carbonic anhydrase\|Carbonic anhydrase]]
-		+	== References ==
-	==~~Reference~~==	+	<references/>
-	~~<ref group="xtra">PMID:020297840</ref><ref group="xtra">PMID:019170619</ref>~~<references ~~group="xtra"~~/><~~references~~/>	+	__TOC__
		+	</StructureSection>
	[[Category: Carbonate dehydratase]]		[[Category: Carbonate dehydratase]]
	[[Category: Homo sapiens]]		[[Category: Homo sapiens]]
-	[[Category: Agbandje-McKenna, M.]]	+	[[Category: Agbandje-McKenna, M]]
-	[[Category: Joubert, A M.]]	+	[[Category: Joubert, A M]]
-	[[Category: McKenna, R.]]	+	[[Category: McKenna, R]]
-	[[Category: Robbins, A H.]]	+	[[Category: Robbins, A H]]
-	[[Category: Silverman, D N.]]	+	[[Category: Silverman, D N]]
-	[[Category: Sippel, K H.]]	+	[[Category: Sippel, K H]]
-	[[Category: Stander, B A.]]	+	[[Category: Stander, B A]]
-	[[Category: Tu, C K.]]	+	[[Category: Tu, C K]]
	[[Category: 2-ethylestrone]]		[[Category: 2-ethylestrone]]
	[[Category: Carbon dioxide/bicarbonate conversion]]		[[Category: Carbon dioxide/bicarbonate conversion]]

OCA at 23:31, 24 March 2013

2013-03-24T23:31:49Z

←Older revision		Revision as of 23:31, 24 March 2013
Line 1:		Line 1:
-	[[Image:3oik.png\|left\|200px]]
-
	{{STRUCTURE_3oik\| PDB=3oik \| SCENE= }}		{{STRUCTURE_3oik\| PDB=3oik \| SCENE= }}
-
	===Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) bound by 2-Ethylestradiol 3,17-O,O-bis-sulfamate===		===Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) bound by 2-Ethylestradiol 3,17-O,O-bis-sulfamate===
		+	{{ABSTRACT_PUBMED_20297840}}

-	~~{{ABSTRACT_PUBMED_20297840}}~~	+	==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>

	==About this Structure==		==About this Structure==
Line 14:		Line 16:

	==Reference==		==Reference==
-	<ref group="xtra">PMID:020297840</ref><ref group="xtra">PMID:019170619</ref><references group="xtra"/>	+	<ref group="xtra">PMID:020297840</ref><ref group="xtra">PMID:019170619</ref><references group="xtra"/><references/>
	[[Category: Carbonate dehydratase]]		[[Category: Carbonate dehydratase]]
	[[Category: Homo sapiens]]		[[Category: Homo sapiens]]

OCA at 20:30, 20 October 2012

2012-10-20T20:30:27Z

←Older revision		Revision as of 20:30, 20 October 2012
Line 8:		Line 8:

	==About this Structure==		==About this Structure==
-	[[3oik]] is a 1 chain structure ~~of [[Carbonic anhydrase]]~~ with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3OIK OCA].	+	[[3oik]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3OIK OCA].

	==See Also==		==See Also==

OCA at 10:42, 27 July 2012

2012-07-27T10:42:21Z

←Older revision		Revision as of 10:42, 27 July 2012
Line 1:		Line 1:
-	[[Image:3oik.~~jpg~~\|left\|200px]]	+	[[Image:3oik.png\|left\|200px]]

-	<!--
-	The line below this paragraph, containing "STRUCTURE_3oik", creates the "Structure Box" on the page.
-	You may change the PDB parameter (which sets the PDB file loaded into the applet)
-	or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
-	or leave the SCENE parameter empty for the default display.
-	-->
	{{STRUCTURE_3oik\| PDB=3oik \| SCENE= }}		{{STRUCTURE_3oik\| PDB=3oik \| SCENE= }}

	===Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) bound by 2-Ethylestradiol 3,17-O,O-bis-sulfamate===		===Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) bound by 2-Ethylestradiol 3,17-O,O-bis-sulfamate===

-
-	<!--
-	The line below this paragraph, {{ABSTRACT_PUBMED_20297840}}, adds the Publication Abstract to the page
-	(as it appears on PubMed at http://www.pubmed.gov), where 20297840 is the PubMed ID number.
-	-->
	{{ABSTRACT_PUBMED_20297840}}		{{ABSTRACT_PUBMED_20297840}}

	==About this Structure==		==About this Structure==
-	[[3oik]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3OIK OCA].	+	[[3oik]] is a 1 chain structure of [[Carbonic anhydrase]] with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3OIK OCA].
		+
		+	==See Also==
		+	*[[Carbonic anhydrase\|Carbonic anhydrase]]

	==Reference==		==Reference==

OCA at 18:58, 6 July 2011

2011-07-06T18:58:10Z

←Older revision		Revision as of 18:58, 6 July 2011
Line 1:		Line 1:
-	~~'''Unreleased structure'''~~	+	[[Image:3oik.jpg\|left\|200px]]

-	The ~~entry 3oik~~ is ~~ON HOLD~~ ~~until Paper Publication~~	+	<!--
		+	The line below this paragraph, containing "STRUCTURE_3oik", creates the "Structure Box" on the page.
		+	You may change the PDB parameter (which sets the PDB file loaded into the applet)
		+	or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
		+	or leave the SCENE parameter empty for the default display.
		+	-->
		+	{{STRUCTURE_3oik\| PDB=3oik \| SCENE= }}

-	~~Authors: Sippel~~, ~~K.H.~~, ~~Stander~~, ~~B.A., Robbins, A.H., Tu, C.K., Agbandje~~-~~McKenna, M., Silverman, D.N., Joubert, A.M., McKenna, R.~~	+	===Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) bound by 2-Ethylestradiol 3,17-O,O-bis-sulfamate===

-	~~Description: Human Carbonic anhydrase II mutant A65S~~, ~~N67Q~~ (~~CA IX mimic~~) ~~bound by 2-Ethylestradiol 3~~,17-O,O-~~bis~~-~~sulfamate~~	+
		+	<!--
		+	The line below this paragraph, {{ABSTRACT_PUBMED_20297840}}, adds the Publication Abstract to the page
		+	(as it appears on PubMed at http://www.pubmed.gov), where 20297840 is the PubMed ID number.
		+	-->
		+	{{ABSTRACT_PUBMED_20297840}}
		+
		+	==About this Structure==
		+	[[3oik]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3OIK OCA].
		+
		+	==Reference==
		+	<ref group="xtra">PMID:020297840</ref><ref group="xtra">PMID:019170619</ref><references group="xtra"/>
		+	[[Category: Carbonate dehydratase]]
		+	[[Category: Homo sapiens]]
		+	[[Category: Agbandje-McKenna, M.]]
		+	[[Category: Joubert, A M.]]
		+	[[Category: McKenna, R.]]
		+	[[Category: Robbins, A H.]]
		+	[[Category: Silverman, D N.]]
		+	[[Category: Sippel, K H.]]
		+	[[Category: Stander, B A.]]
		+	[[Category: Tu, C K.]]
		+	[[Category: 2-ethylestrone]]
		+	[[Category: Carbon dioxide/bicarbonate conversion]]
		+	[[Category: Estradiol]]
		+	[[Category: Lyase]]
		+	[[Category: Mixed alpha-beta]]
		+	[[Category: Sulfamate]]

OCA: Protected "3oik" [edit=sysop:move=sysop]

2011-03-23T06:39:55Z

Protected "3oik" [edit=sysop:move=sysop]

←Older revision

Revision as of 06:39, 23 March 2011

OCA at 06:39, 23 March 2011

2011-03-23T06:39:54Z

←Older revision		Revision as of 06:39, 23 March 2011
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 3oik is ON HOLD	+	The entry 3oik is ON HOLD until Paper Publication

	Authors: Sippel, K.H., Stander, B.A., Robbins, A.H., Tu, C.K., Agbandje-McKenna, M., Silverman, D.N., Joubert, A.M., McKenna, R.		Authors: Sippel, K.H., Stander, B.A., Robbins, A.H., Tu, C.K., Agbandje-McKenna, M., Silverman, D.N., Joubert, A.M., McKenna, R.

	Description: Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) bound by 2-Ethylestradiol 3,17-O,O-bis-sulfamate		Description: Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) bound by 2-Ethylestradiol 3,17-O,O-bis-sulfamate
-
-	''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Wed Sep 15 10:36:36 2010''