5l7y - Revision history

OCA at 16:10, 4 October 2023

2023-10-04T16:10:41Z

←Older revision		Revision as of 16:10, 4 October 2023
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	<StructureSection load='5l7y' size='340' side='right'caption='[[5l7y]], [[Resolution\|resolution]] 1.91Å' scene=''>		<StructureSection load='5l7y' size='340' side='right'caption='[[5l7y]], [[Resolution\|resolution]] 1.91Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5l7y]] 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=5L7Y OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=5L7Y FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5l7y]] 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=5L7Y OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5L7Y FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=6QO:(4-FLUORANYL-3-OXIDANYL-PHENYL)-[6-(2-FLUORANYL-3-OXIDANYL-PHENYL)PYRIDIN-2-YL]METHANONE'>6QO</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</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]] 1.912Å</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">HSD17B14, DHRS10, SDR3, SDR47C1, UNQ502/PRO474 ([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=6QO:(4-FLUORANYL-3-OXIDANYL-PHENYL)-[6-(2-FLUORANYL-3-OXIDANYL-PHENYL)PYRIDIN-2-YL]METHANONE'>6QO</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</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=5l7y FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5l7y OCA], [~~http~~://pdbe.org/5l7y PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5l7y RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5l7y PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5l7y 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=5l7y FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5l7y OCA], [https://pdbe.org/5l7y PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5l7y RCSB], [https://www.ebi.ac.uk/pdbsum/5l7y PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5l7y ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/DHB14_HUMAN DHB14_HUMAN]] Has NAD-dependent 17-beta-hydroxysteroid dehydrogenase activity. Converts oestradiol to oestrone. The physiological substrate is not known. Acts on oestradiol and 5-androstene-3-beta,17-beta-diol (in vitro).<ref>PMID:17067289</ref>	+	[https://www.uniprot.org/uniprot/DHB14_HUMAN DHB14_HUMAN] Has NAD-dependent 17-beta-hydroxysteroid dehydrogenase activity. Converts oestradiol to oestrone. The physiological substrate is not known. Acts on oestradiol and 5-androstene-3-beta,17-beta-diol (in vitro).<ref>PMID:17067289</ref>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 26:		Line 26:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Human~~]]	+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Bertoletti, N]]	+	[[Category: Bertoletti N]]
-	[[Category: Braun, F]]	+	[[Category: Braun F]]
-	[[Category: Heine, A]]	+	[[Category: Heine A]]
-	[[Category: Klebe, G]]	+	[[Category: Klebe G]]
-	[[Category: Marchais-Oberwinkler, S]]	+	[[Category: Marchais-Oberwinkler S]]
-	~~[[Category: Hydroxysteroid dehydrogenase]]~~	+
-	~~[[Category: Inhibitor complex]]~~	+
-	~~[[Category: Oxidoreductase~~]]	+

OCA at 07:00, 5 August 2020

2020-08-05T07:00:33Z

←Older revision		Revision as of 07:00, 5 August 2020
Line 1:		Line 1:

	==17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.==		==17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.==
-	<StructureSection load='5l7y' size='340' side='right' caption='[[5l7y]], [[Resolution\|resolution]] 1.91Å' scene=''>	+	<StructureSection load='5l7y' size='340' side='right'caption='[[5l7y]], [[Resolution\|resolution]] 1.91Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5l7y]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5L7Y OCA]. For a <b>guided tour on the structure components</b> use [http://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5L7Y FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5l7y]] 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=5L7Y OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5L7Y FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6QO:(4-FLUORANYL-3-OXIDANYL-PHENYL)-[6-(2-FLUORANYL-3-OXIDANYL-PHENYL)PYRIDIN-2-YL]METHANONE'>6QO</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=6QO:(4-FLUORANYL-3-OXIDANYL-PHENYL)-[6-(2-FLUORANYL-3-OXIDANYL-PHENYL)PYRIDIN-2-YL]METHANONE'>6QO</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene></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=5l7y FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5l7y OCA], [http://pdbe.org/5l7y PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5l7y RCSB], [http://www.ebi.ac.uk/pdbsum/5l7y PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5l7y ProSAT]</span></td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">HSD17B14, DHRS10, SDR3, SDR47C1, UNQ502/PRO474 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</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=5l7y FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5l7y OCA], [http://pdbe.org/5l7y PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5l7y RCSB], [http://www.ebi.ac.uk/pdbsum/5l7y PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5l7y ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 18:		Line 19:
	</div>		</div>
	<div class="pdbe-citations 5l7y" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 5l7y" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Hydroxysteroid dehydrogenase 3D structures\|Hydroxysteroid dehydrogenase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Human]]
		+	[[Category: Large Structures]]
	[[Category: Bertoletti, N]]		[[Category: Bertoletti, N]]
	[[Category: Braun, F]]		[[Category: Braun, F]]

OCA at 21:23, 22 December 2016

2016-12-22T21:23:09Z

←Older revision		Revision as of 21:23, 22 December 2016
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 5l7y is ~~ON HOLD~~ ~~until Paper~~ Publication	+	==17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.==
		+	<StructureSection load='5l7y' size='340' side='right' caption='[[5l7y]], [[Resolution\|resolution]] 1.91Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[5l7y]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5L7Y OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5L7Y FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6QO:(4-FLUORANYL-3-OXIDANYL-PHENYL)-[6-(2-FLUORANYL-3-OXIDANYL-PHENYL)PYRIDIN-2-YL]METHANONE'>6QO</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene></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=5l7y FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5l7y OCA], [http://pdbe.org/5l7y PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5l7y RCSB], [http://www.ebi.ac.uk/pdbsum/5l7y PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5l7y ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/DHB14_HUMAN DHB14_HUMAN]] Has NAD-dependent 17-beta-hydroxysteroid dehydrogenase activity. Converts oestradiol to oestrone. The physiological substrate is not known. Acts on oestradiol and 5-androstene-3-beta,17-beta-diol (in vitro).<ref>PMID:17067289</ref>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	17beta-HSD14 belongs to the SDR family and oxidizes the hydroxyl group at position 17 of estradiol and 5-androstenediol using NAD+ as cofactor. The goal of this study was to identify and optimize 17beta-HSD14 nonsteroidal inhibitors as well as to disclose their structure-activity relationship. In a first screen, a library of 17beta-HSD1 and 17beta-HSD2 inhibitors, selected with respect to scaffold diversity, was tested for 17beta-HSD14 inhibition. The most interesting hit was taken as starting point for chemical modification applying a ligand-based approach. The designed compounds were synthesized and tested for 17beta-HSD14 inhibitory activity. The two best inhibitors identified in this study have a very high affinity to the enzyme with a Ki equal to 7 nM. The strong affinity of these inhibitors to the enzyme active site could be explained by crystallographic structure analysis, which highlighted the role of an extended H-bonding network in the stabilization process. The selectivity of the most potent compounds with respect to 17beta-HSD1 and 17beta-HSD2 is also addressed.

-	~~Authors: Bertoletti, N~~., Braun, F., ~~Marchais-Oberwinkler~~, S., ~~Heine~~, A., Klebe, G.	+	First Structure-Activity Relationship of 17beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.,Braun F, Bertoletti N, Moller G, Adamski J, Steinmetzer T, Salah M, Abdelsamie AS, van Koppen CJ, Heine A, Klebe G, Marchais-Oberwinkler S J Med Chem. 2016 Dec 8;59(23):10719-10737. Epub 2016 Nov 18. PMID:27933965<ref>PMID:27933965</ref>

-	~~Description: 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with~~ a ~~non-steroidal inhibitor~~.	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased Structures~~]]	+	</div>
		+	<div class="pdbe-citations 5l7y" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Bertoletti, N]]
	[[Category: Braun, F]]		[[Category: Braun, F]]
-	[[Category: Marchais-Oberwinkler, S]]
-	[[Category: Klebe, G]]
	[[Category: Heine, A]]		[[Category: Heine, A]]
-	[[Category: ~~Bertoletti~~, N]]	+	[[Category: Klebe, G]]
		+	[[Category: Marchais-Oberwinkler, S]]
		+	[[Category: Hydroxysteroid dehydrogenase]]
		+	[[Category: Inhibitor complex]]
		+	[[Category: Oxidoreductase]]

OCA at 15:42, 9 December 2016

2016-12-09T15:42:35Z

←Older revision		Revision as of 15:42, 9 December 2016
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 5l7y is ON HOLD	+	The entry 5l7y is ON HOLD until Paper Publication

	Authors: Bertoletti, N., Braun, F., Marchais-Oberwinkler, S., Heine, A., Klebe, G.		Authors: Bertoletti, N., Braun, F., Marchais-Oberwinkler, S., Heine, A., Klebe, G.

OCA: Protected "5l7y" [edit=sysop:move=sysop]

2016-06-20T14:00:47Z

Protected "5l7y" [edit=sysop:move=sysop]

←Older revision

Revision as of 14:00, 20 June 2016

OCA: New page: '''Unreleased structure''' The entry 5l7y is ON HOLD Authors: Bertoletti, N., Braun, F., Marchais-Oberwinkler, S., Heine, A., Klebe, G. Description: 17beta-hydroxysteroid dehydrogenase...

2016-06-20T14:00:46Z

New page: '''Unreleased structure''' The entry 5l7y is ON HOLD Authors: Bertoletti, N., Braun, F., Marchais-Oberwinkler, S., Heine, A., Klebe, G. Description: 17beta-hydroxysteroid dehydrogenase...

New page

'''Unreleased structure'''

The entry 5l7y is ON HOLD

Authors: Bertoletti, N., Braun, F., Marchais-Oberwinkler, S., Heine, A., Klebe, G.

Description: 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.
[[Category: Unreleased Structures]]
[[Category: Braun, F]]
[[Category: Marchais-Oberwinkler, S]]
[[Category: Klebe, G]]
[[Category: Heine, A]]
[[Category: Bertoletti, N]]