5wex - Revision history

OCA at 14:15, 13 March 2024

OCA — Wed, 13 Mar 2024 14:15:37 GMT

←Older revision		Revision as of 14:15, 13 March 2024
Line 3:		Line 3:
	<StructureSection load='5wex' size='340' side='right'caption='[[5wex]], [[Resolution\|resolution]] 1.26Å' scene=''>		<StructureSection load='5wex' size='340' side='right'caption='[[5wex]], [[Resolution\|resolution]] 1.26Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5wex]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WEX OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=5WEX FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5wex]] 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=5WEX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5WEX FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=8JS:4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide'>8JS</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</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]] 1.26Å</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='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=8JS:4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide'>8JS</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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'>[~~http~~://proteopedia.org/fgij/fg.htm?mol=5wex FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wex OCA], [~~http~~://pdbe.org/5wex PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5wex RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5wex PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5wex 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=5wex FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wex OCA], [https://pdbe.org/5wex PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5wex RCSB], [https://www.ebi.ac.uk/pdbsum/5wex PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5wex 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;">~~	+
-	~~== Publication Abstract from PubMed ==~~	+
-	A series of benzenesulfonamides bearing selenourea moieties was obtained considering the ureido-sulfonamide SLC-0111, in Phase I clinical trials as antitumor agent, as a lead molecule. All compounds showed interesting inhibition potencies against the physiologically relevant human (h) carbonic anhydrase (hCAs, EC 4.2.1.1) isoforms I, II, IV, and IX. The most flexible analogues in the series 14-19 showed low nanomolar inhibition constants against hCA I, II, and IX. We assessed selected compounds on the in vitro antioxidant properties and binding modes and evaluated ex vivo human prostate (PC3), breast (MDA-MB-231), and colon-rectal (HT-29) cancer cell lines both in normoxic and hypoxic conditions.	+
-		+
-	Discovery of New Selenoureido Analogues of 4-(4-Fluorophenylureido)benzenesulfonamide as Carbonic Anhydrase Inhibitors.,Angeli A, Tanini D, Peat TS, Di Cesare Mannelli L, Bartolucci G, Capperucci A, Ghelardini C, Supuran CT, Carta F ACS Med Chem Lett. 2017 Aug 10;8(9):963-968. doi: 10.1021/acsmedchemlett.7b00280., eCollection 2017 Sep 14. PMID:28947945<ref>PMID:28947945</ref>	+
-		+
-	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~	+
-	~~</div>~~	+
-	~~<div class="pdbe-citations 5wex" style="background-color:#fffaf0;"></div~~>	+

	==See Also==		==See Also==
Line 28:		Line 19:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Carbonate dehydratase~~]]	+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Angeli, A]]	+	[[Category: Angeli A]]
-	[[Category: Bartolucci, G]]	+	[[Category: Bartolucci G]]
-	[[Category: Capperucci, A]]	+	[[Category: Capperucci A]]
-	[[Category: Carta, F]]	+	[[Category: Carta F]]
-	[[Category: ~~Ghelardini, C~~]]	+	[[Category: Di Cesare Mannelli L]]
-	[[Category: ~~Mannelli, L Di Cesare~~]]	+	[[Category: Ghelardini C]]
-	[[Category: Peat~~, T S~~]]	+	[[Category: Peat TS]]
-	[[Category: Supuran~~, C T~~]]	+	[[Category: Supuran CT]]
-	[[Category: Tanini, D]]	+	[[Category: Tanini D]]
-	~~[[Category: Carbonic anhydrase inhibitor]]~~	+
-	~~[[Category: Glutathione peroxidase]]~~	+
-	~~[[Category: Lyase-lyase inhibitor complex]]~~	+
-	~~[[Category: Metalloenzyme~~]]	+

OCA at 08:51, 30 September 2020

OCA — Wed, 30 Sep 2020 08:51:55 GMT

←Older revision		Revision as of 08:51, 30 September 2020
Line 1:		Line 1:

	==Discovery of new selenoureido analogs of 4-(4-fluorophenylureido) benzenesulfonamides as carbonic anhydrase inhibitors==		==Discovery of new selenoureido analogs of 4-(4-fluorophenylureido) benzenesulfonamides as carbonic anhydrase inhibitors==
-	<StructureSection load='5wex' size='340' side='right' caption='[[5wex]], [[Resolution\|resolution]] 1.26Å' scene=''>	+	<StructureSection load='5wex' size='340' side='right'caption='[[5wex]], [[Resolution\|resolution]] 1.26Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5wex]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WEX OCA]. For a <b>guided tour on the structure components</b> use [http://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5WEX FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5wex]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WEX OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5WEX FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=8JS:4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide'>8JS</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</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" id="ligandDat"><scene name='pdbligand=8JS:4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide'>8JS</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</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='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=5wex FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wex OCA], [http://pdbe.org/5wex PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5wex RCSB], [http://www.ebi.ac.uk/pdbsum/5wex PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5wex ProSAT]</span></td></tr>	+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=5wex FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wex OCA], [http://pdbe.org/5wex PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5wex RCSB], [http://www.ebi.ac.uk/pdbsum/5wex PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5wex ProSAT]</span></td></tr>
	</table>		</table>
	== Disease ==		== Disease ==
Line 21:		Line 21:
	</div>		</div>
	<div class="pdbe-citations 5wex" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 5wex" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Carbonic anhydrase 3D structures\|Carbonic anhydrase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 26:		Line 29:
	</StructureSection>		</StructureSection>
	[[Category: Carbonate dehydratase]]		[[Category: Carbonate dehydratase]]
		+	[[Category: Large Structures]]
	[[Category: Angeli, A]]		[[Category: Angeli, A]]
	[[Category: Bartolucci, G]]		[[Category: Bartolucci, G]]

OCA at 06:54, 11 October 2017

OCA — Wed, 11 Oct 2017 06:54:56 GMT

←Older revision		Revision as of 06:54, 11 October 2017
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 5wex is ~~ON HOLD~~ ~~until Paper~~ Publication	+	==Discovery of new selenoureido analogs of 4-(4-fluorophenylureido) benzenesulfonamides as carbonic anhydrase inhibitors==
		+	<StructureSection load='5wex' size='340' side='right' caption='[[5wex]], [[Resolution\|resolution]] 1.26Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[5wex]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5WEX OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5WEX FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=8JS:4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide'>8JS</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</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=5wex FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5wex OCA], [http://pdbe.org/5wex PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5wex RCSB], [http://www.ebi.ac.uk/pdbsum/5wex PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5wex 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 ==
		+	A series of benzenesulfonamides bearing selenourea moieties was obtained considering the ureido-sulfonamide SLC-0111, in Phase I clinical trials as antitumor agent, as a lead molecule. All compounds showed interesting inhibition potencies against the physiologically relevant human (h) carbonic anhydrase (hCAs, EC 4.2.1.1) isoforms I, II, IV, and IX. The most flexible analogues in the series 14-19 showed low nanomolar inhibition constants against hCA I, II, and IX. We assessed selected compounds on the in vitro antioxidant properties and binding modes and evaluated ex vivo human prostate (PC3), breast (MDA-MB-231), and colon-rectal (HT-29) cancer cell lines both in normoxic and hypoxic conditions.

-	~~Authors:~~ Angeli, A., Tanini, D., Peat, ~~T.S.,~~ Mannelli, L~~.DC.~~, Bartolucci, G., Capperucci, A., Ghelardini, C., Supuran, C.T., ~~Carta, F~~.	+	Discovery of New Selenoureido Analogues of 4-(4-Fluorophenylureido)benzenesulfonamide as Carbonic Anhydrase Inhibitors.,Angeli A, Tanini D, Peat TS, Di Cesare Mannelli L, Bartolucci G, Capperucci A, Ghelardini C, Supuran CT, Carta F ACS Med Chem Lett. 2017 Aug 10;8(9):963-968. doi: 10.1021/acsmedchemlett.7b00280., eCollection 2017 Sep 14. PMID:28947945<ref>PMID:28947945</ref>

-	~~Description: Discovery~~ of ~~new selenoureido analogs~~ of 4-(4-~~fluorophenylureido) benzenesulfonamides as carbonic anhydrase inhibitors~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased Structures~~]]	+	</div>
-	[[Category: ~~Ghelardini~~, C]]	+	<div class="pdbe-citations 5wex" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Carbonate dehydratase]]
		+	[[Category: Angeli, A]]
	[[Category: Bartolucci, G]]		[[Category: Bartolucci, G]]
-	[[Category: ~~Peat~~, ~~T.S~~]]	+	[[Category: Capperucci, A]]
	[[Category: Carta, F]]		[[Category: Carta, F]]
-	[[Category: Supuran, C.T]]	+	[[Category: Ghelardini, C]]
		+	[[Category: Mannelli, L Di Cesare]]
		+	[[Category: Peat, T S]]
		+	[[Category: Supuran, C T]]
	[[Category: Tanini, D]]		[[Category: Tanini, D]]
-	[[Category: ~~Capperucci, A~~]]	+	[[Category: Carbonic anhydrase inhibitor]]
-	[[Category: ~~Angeli, A~~]]	+	[[Category: Glutathione peroxidase]]
-	[[Category: ~~Mannelli, L.Dc~~]]	+	[[Category: Lyase-lyase inhibitor complex]]
		+	[[Category: Metalloenzyme]]

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

OCA — Wed, 27 Sep 2017 14:45:14 GMT

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

←Older revision

Revision as of 14:45, 27 September 2017

OCA: New page: '''Unreleased structure''' The entry 5wex is ON HOLD until Paper Publication Authors: Angeli, A., Tanini, D., Peat, T.S., Mannelli, L.DC., Bartolucci, G., Capperucci, A., Ghelardini, C....

OCA — Wed, 27 Sep 2017 14:45:13 GMT

New page: '''Unreleased structure''' The entry 5wex is ON HOLD until Paper Publication Authors: Angeli, A., Tanini, D., Peat, T.S., Mannelli, L.DC., Bartolucci, G., Capperucci, A., Ghelardini, C....

New page

'''Unreleased structure'''

The entry 5wex is ON HOLD until Paper Publication

Authors: Angeli, A., Tanini, D., Peat, T.S., Mannelli, L.DC., Bartolucci, G., Capperucci, A., Ghelardini, C., Supuran, C.T., Carta, F.

Description: Discovery of new selenoureido analogs of 4-(4-fluorophenylureido) benzenesulfonamides as carbonic anhydrase inhibitors
[[Category: Unreleased Structures]]
[[Category: Ghelardini, C]]
[[Category: Bartolucci, G]]
[[Category: Peat, T.S]]
[[Category: Carta, F]]
[[Category: Supuran, C.T]]
[[Category: Tanini, D]]
[[Category: Capperucci, A]]
[[Category: Angeli, A]]
[[Category: Mannelli, L.Dc]]