3gmd - Revision history

OCA at 09:55, 21 February 2024

2024-02-21T09:55:21Z

←Older revision		Revision as of 09:55, 21 February 2024
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	== Function ==		== Function ==
	[https://www.uniprot.org/uniprot/DHI1_MOUSE DHI1_MOUSE] Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone.		[https://www.uniprot.org/uniprot/DHI1_MOUSE DHI1_MOUSE] Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone.
-	<div style="background-color:#fffaf0;">
-	== Publication Abstract from PubMed ==
-	Indole-pyrrolidines were identified as inhibitors of 11beta-hydroxysteroid dehydrogenase type 1 (11beta-HSD1) by high-throughput screening. Optimisation of the initial hit through structure-based design led to 7-azaindole-derivatives, with the best analogues displaying single digit nanomolar IC(50) potency. The modeling hypotheses were confirmed by solving the X-ray co-crystal structure of one of the lead compounds. These compounds were selective against 11beta-hydroxysteroid dehydrogenase type 2 (selectivity ratio >200) and exhibited good inhibition of 11beta-HSD1 (IC(50)<1muM) in a cellular model (3T3L1 adipocytes).
-
-	Structure-based design of 7-azaindole-pyrrolidine amides as inhibitors of 11beta-hydroxysteroid dehydrogenase type I.,Valeur E, Christmann-Franck S, Lepifre F, Carniato D, Cravo D, Charon C, Bozec S, Musil D, Hillertz P, Doare L, Schmidlin F, Lecomte M, Schultz M, Roche D Bioorg Med Chem Lett. 2012 Sep 15;22(18):5909-14. doi:, 10.1016/j.bmcl.2012.07.070. Epub 2012 Jul 31. PMID:22901389<ref>PMID:22901389</ref>
-
-	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	</div>
-	<div class="pdbe-citations 3gmd" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
	*[[Hydroxysteroid dehydrogenase 3D structures\|Hydroxysteroid dehydrogenase 3D structures]]		*[[Hydroxysteroid dehydrogenase 3D structures\|Hydroxysteroid dehydrogenase 3D structures]]
-	== References ==
-	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 16:41, 13 December 2023

2023-12-13T16:41:05Z

←Older revision		Revision as of 16:41, 13 December 2023
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	<StructureSection load='3gmd' size='340' side='right'caption='[[3gmd]], [[Resolution\|resolution]] 2.28Å' scene=''>		<StructureSection load='3gmd' size='340' side='right'caption='[[3gmd]], [[Resolution\|resolution]] 2.28Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3gmd]] is a 8 chain structure with sequence from [https://en.wikipedia.org/wiki/~~Lk3_transgenic_mice Lk3 transgenic mice~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3GMD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3GMD FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3gmd]] is a 8 chain structure with sequence from [https://en.wikipedia.org/wiki/Mus_musculus Mus musculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3GMD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3GMD FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=2M3:2-METHYL-3-{(3S)-1-[(1-PYRIDIN-2-YLCYCLOPROPYL)CARBONYL]PYRROLIDIN-3-YL}-1H-PYRROLO[2,3-B]PYRIDINE'>2M3</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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]] 2.28Å</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Hsd11, Hsd11b1, HSD11L ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10090 LK3 transgenic mice])</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=2M3:2-METHYL-3-{(3S)-1-[(1-PYRIDIN-2-YLCYCLOPROPYL)CARBONYL]PYRROLIDIN-3-YL}-1H-PYRROLO[2,3-B]PYRIDINE'>2M3</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/11-beta-hydroxysteroid_dehydrogenase 11-beta-hydroxysteroid dehydrogenase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.146 1.1.1.146] </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=3gmd FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3gmd OCA], [https://pdbe.org/3gmd PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3gmd RCSB], [https://www.ebi.ac.uk/pdbsum/3gmd PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3gmd 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=3gmd FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3gmd OCA], [https://pdbe.org/3gmd PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3gmd RCSB], [https://www.ebi.ac.uk/pdbsum/3gmd PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3gmd ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[https://www.uniprot.org/uniprot/DHI1_MOUSE DHI1_MOUSE]] Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone.	+	[https://www.uniprot.org/uniprot/DHI1_MOUSE DHI1_MOUSE] Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 27:		Line 26:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: 11-beta-hydroxysteroid dehydrogenase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Lk3 transgenic mice~~]]	+	[[Category: Mus musculus]]
-	[[Category: Christmann-Franck, S]]	+	[[Category: Christmann-Franck S]]
-	[[Category: Hillertz, P]]	+	[[Category: Hillertz P]]
-	[[Category: Lepifre, F]]	+	[[Category: Lepifre F]]
-	[[Category: Musil, D]]	+	[[Category: Musil D]]
-	[[Category: Roche, D]]	+	[[Category: Roche D]]
-	[[Category: Valeur, E]]	+	[[Category: Valeur E]]
-	~~[[Category: Alpha/beta]]~~	+
-	~~[[Category: Endoplasmic reticulum]]~~	+
-	~~[[Category: Glycoprotein]]~~	+
-	~~[[Category: Lipid metabolism]]~~	+
-	~~[[Category: Membrane]]~~	+
-	~~[[Category: Nadp]]~~	+
-	~~[[Category: Oxidoreductase]]~~	+
-	~~[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]~~	+
-	~~[[Category: Signal-anchor]]~~	+
-	~~[[Category: Steroid metabolism]]~~	+
-	~~[[Category: Transmembrane~~]]	+

OCA at 08:08, 9 March 2022

2022-03-09T08:08:37Z

←Older revision		Revision as of 08:08, 9 March 2022
Line 1:		Line 1:

	==Structure-based design of 7-Azaindole-pyrrolidines as inhibitors of 11beta-Hydroxysteroid-Dehydrogenase type I==		==Structure-based design of 7-Azaindole-pyrrolidines as inhibitors of 11beta-Hydroxysteroid-Dehydrogenase type I==
-	<StructureSection load='3gmd' size='340' side='right' caption='[[3gmd]], [[Resolution\|resolution]] 2.28Å' scene=''>	+	<StructureSection load='3gmd' size='340' side='right'caption='[[3gmd]], [[Resolution\|resolution]] 2.28Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3gmd]] is a 8 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/Lk3_transgenic_mice Lk3 transgenic mice]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3GMD OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3GMD FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3gmd]] is a 8 chain structure with sequence from [https://en.wikipedia.org/wiki/Lk3_transgenic_mice Lk3 transgenic mice]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3GMD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3GMD FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=2M3:2-METHYL-3-{(3S)-1-[(1-PYRIDIN-2-YLCYCLOPROPYL)CARBONYL]PYRROLIDIN-3-YL}-1H-PYRROLO[2,3-B]PYRIDINE'>2M3</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=2M3:2-METHYL-3-{(3S)-1-[(1-PYRIDIN-2-YLCYCLOPROPYL)CARBONYL]PYRROLIDIN-3-YL}-1H-PYRROLO[2,3-B]PYRIDINE'>2M3</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Hsd11, Hsd11b1, HSD11L ([~~http~~://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10090 LK3 transgenic mice])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Hsd11, Hsd11b1, HSD11L ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10090 LK3 transgenic mice])</td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://en.wikipedia.org/wiki/11-beta-hydroxysteroid_dehydrogenase 11-beta-hydroxysteroid dehydrogenase], with EC number [~~http~~://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.146 1.1.1.146] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/11-beta-hydroxysteroid_dehydrogenase 11-beta-hydroxysteroid dehydrogenase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.146 1.1.1.146] </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=3gmd FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3gmd OCA], [~~http~~://pdbe.org/3gmd PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=3gmd RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/3gmd PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=3gmd 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=3gmd FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3gmd OCA], [https://pdbe.org/3gmd PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3gmd RCSB], [https://www.ebi.ac.uk/pdbsum/3gmd PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3gmd ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[~~http~~://www.uniprot.org/uniprot/DHI1_MOUSE DHI1_MOUSE]] Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone.	+	[[https://www.uniprot.org/uniprot/DHI1_MOUSE DHI1_MOUSE]] Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 20:		Line 20:
	</div>		</div>
	<div class="pdbe-citations 3gmd" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 3gmd" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Hydroxysteroid dehydrogenase 3D structures\|Hydroxysteroid dehydrogenase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 25:		Line 28:
	</StructureSection>		</StructureSection>
	[[Category: 11-beta-hydroxysteroid dehydrogenase]]		[[Category: 11-beta-hydroxysteroid dehydrogenase]]
		+	[[Category: Large Structures]]
	[[Category: Lk3 transgenic mice]]		[[Category: Lk3 transgenic mice]]
	[[Category: Christmann-Franck, S]]		[[Category: Christmann-Franck, S]]

OCA at 07:07, 1 November 2017

2017-11-01T07:07:26Z

←Older revision		Revision as of 07:07, 1 November 2017
Line 20:		Line 20:
	</div>		</div>
	<div class="pdbe-citations 3gmd" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 3gmd" style="background-color:#fffaf0;"></div>
-
-	==See Also==
-	*[[Hydroxysteroid dehydrogenase\|Hydroxysteroid dehydrogenase]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 17:52, 5 August 2016

2016-08-05T17:52:18Z

←Older revision		Revision as of 17:52, 5 August 2016
Line 1:		Line 1:
		+
	==Structure-based design of 7-Azaindole-pyrrolidines as inhibitors of 11beta-Hydroxysteroid-Dehydrogenase type I==		==Structure-based design of 7-Azaindole-pyrrolidines as inhibitors of 11beta-Hydroxysteroid-Dehydrogenase type I==
	<StructureSection load='3gmd' size='340' side='right' caption='[[3gmd]], [[Resolution\|resolution]] 2.28Å' scene=''>		<StructureSection load='3gmd' size='340' side='right' caption='[[3gmd]], [[Resolution\|resolution]] 2.28Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3gmd]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Mus_musculus Mus musculus~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3GMD OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3GMD FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3gmd]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Lk3_transgenic_mice Lk3 transgenic mice]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3GMD OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3GMD FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=2M3:2-METHYL-3-{(3S)-1-[(1-PYRIDIN-2-YLCYCLOPROPYL)CARBONYL]PYRROLIDIN-3-YL}-1H-PYRROLO[2,3-B]PYRIDINE'>2M3</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=2M3:2-METHYL-3-{(3S)-1-[(1-PYRIDIN-2-YLCYCLOPROPYL)CARBONYL]PYRROLIDIN-3-YL}-1H-PYRROLO[2,3-B]PYRIDINE'>2M3</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Hsd11, Hsd11b1, HSD11L ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10090 ~~Mus musculus~~])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Hsd11, Hsd11b1, HSD11L ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10090 LK3 transgenic mice])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/11-beta-hydroxysteroid_dehydrogenase 11-beta-hydroxysteroid dehydrogenase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.146 1.1.1.146] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/11-beta-hydroxysteroid_dehydrogenase 11-beta-hydroxysteroid dehydrogenase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.146 1.1.1.146] </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=3gmd FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3gmd OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3gmd RCSB], [http://www.ebi.ac.uk/pdbsum/3gmd 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=3gmd FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3gmd OCA], [http://pdbe.org/3gmd PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3gmd RCSB], [http://www.ebi.ac.uk/pdbsum/3gmd PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3gmd ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 18:		Line 19:
	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 3gmd" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
Line 26:		Line 28:
	</StructureSection>		</StructureSection>
	[[Category: 11-beta-hydroxysteroid dehydrogenase]]		[[Category: 11-beta-hydroxysteroid dehydrogenase]]
-	[[Category: ~~Mus musculus~~]]	+	[[Category: Lk3 transgenic mice]]
	[[Category: Christmann-Franck, S]]		[[Category: Christmann-Franck, S]]
	[[Category: Hillertz, P]]		[[Category: Hillertz, P]]

OCA at 20:46, 25 December 2014

2014-12-25T20:46:23Z

←Older revision		Revision as of 20:46, 25 December 2014
Line 8:		Line 8:
	<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=3gmd FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3gmd OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3gmd RCSB], [http://www.ebi.ac.uk/pdbsum/3gmd 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=3gmd FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3gmd OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3gmd RCSB], [http://www.ebi.ac.uk/pdbsum/3gmd PDBsum]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/DHI1_MOUSE DHI1_MOUSE]] Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==

OCA at 17:52, 18 December 2014

2014-12-18T17:52:05Z

←Older revision		Revision as of 17:52, 18 December 2014
Line 1:		Line 1:
-	~~{{STRUCTURE_3gmd\| PDB=3gmd \| SCENE= }}~~	+	==Structure-based design of 7-Azaindole-pyrrolidines as inhibitors of 11beta-Hydroxysteroid-Dehydrogenase type I==
-	===Structure-based design of 7-Azaindole-pyrrolidines as inhibitors of 11beta-Hydroxysteroid-Dehydrogenase type I===	+	<StructureSection load='3gmd' size='340' side='right' caption='[[3gmd]], [[Resolution\|resolution]] 2.28Å' scene=''>
-	{~~{ABSTRACT_PUBMED_22901389}~~}	+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[3gmd]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Mus_musculus Mus musculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3GMD OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3GMD FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=2M3:2-METHYL-3-{(3S)-1-[(1-PYRIDIN-2-YLCYCLOPROPYL)CARBONYL]PYRROLIDIN-3-YL}-1H-PYRROLO[2,3-B]PYRIDINE'>2M3</scene>, <scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Hsd11, Hsd11b1, HSD11L ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10090 Mus musculus])</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/11-beta-hydroxysteroid_dehydrogenase 11-beta-hydroxysteroid dehydrogenase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.146 1.1.1.146] </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=3gmd FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3gmd OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3gmd RCSB], [http://www.ebi.ac.uk/pdbsum/3gmd PDBsum]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Indole-pyrrolidines were identified as inhibitors of 11beta-hydroxysteroid dehydrogenase type 1 (11beta-HSD1) by high-throughput screening. Optimisation of the initial hit through structure-based design led to 7-azaindole-derivatives, with the best analogues displaying single digit nanomolar IC(50) potency. The modeling hypotheses were confirmed by solving the X-ray co-crystal structure of one of the lead compounds. These compounds were selective against 11beta-hydroxysteroid dehydrogenase type 2 (selectivity ratio >200) and exhibited good inhibition of 11beta-HSD1 (IC(50)<1muM) in a cellular model (3T3L1 adipocytes).

-	~~==Function==~~	+	Structure-based design of 7-azaindole-pyrrolidine amides as inhibitors of 11beta-hydroxysteroid dehydrogenase type I.,Valeur E, Christmann-Franck S, Lepifre F, Carniato D, Cravo D, Charon C, Bozec S, Musil D, Hillertz P, Doare L, Schmidlin F, Lecomte M, Schultz M, Roche D Bioorg Med Chem Lett. 2012 Sep 15;22(18):5909-14. doi:, 10.1016/j.bmcl.2012.07.070. Epub 2012 Jul 31. PMID:22901389<ref>PMID:22901389</ref>
-	~~[[http~~:~~//www~~.~~uniprot~~.~~org~~/~~uniprot/DHI1_MOUSE DHI1_MOUSE]] Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone~~.	+

-	~~==About this Structure==~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[3gmd]] is~~ a ~~8 chain structure with sequence from [http://en~~.~~wikipedia~~.~~org/wiki/Mus_musculus Mus musculus]~~. ~~Full crystallographic information is available from [http:~~/~~/oca.weizmann.ac.il/oca-bin/ocashort?id=3GMD OCA].~~	+	</div>

	==See Also==		==See Also==
	*[[Hydroxysteroid dehydrogenase\|Hydroxysteroid dehydrogenase]]		*[[Hydroxysteroid dehydrogenase\|Hydroxysteroid dehydrogenase]]
-		+	== References ==
-	==~~Reference~~==	+	<references/>
-	~~<ref group="xtra">PMID:022901389</ref>~~<references ~~group="xtra"~~/><~~references~~/>	+	__TOC__
		+	</StructureSection>
	[[Category: 11-beta-hydroxysteroid dehydrogenase]]		[[Category: 11-beta-hydroxysteroid dehydrogenase]]
	[[Category: Mus musculus]]		[[Category: Mus musculus]]
-	[[Category: Christmann-Franck, S.]]	+	[[Category: Christmann-Franck, S]]
-	[[Category: Hillertz, P.]]	+	[[Category: Hillertz, P]]
-	[[Category: Lepifre, F.]]	+	[[Category: Lepifre, F]]
-	[[Category: Musil, D.]]	+	[[Category: Musil, D]]
-	[[Category: Roche, D.]]	+	[[Category: Roche, D]]
-	[[Category: Valeur, E.]]	+	[[Category: Valeur, E]]
	[[Category: Alpha/beta]]		[[Category: Alpha/beta]]
	[[Category: Endoplasmic reticulum]]		[[Category: Endoplasmic reticulum]]

OCA at 08:57, 4 September 2013

2013-09-04T08:57:57Z

←Older revision		Revision as of 08:57, 4 September 2013
Line 1:		Line 1:
-	[[Image:3gmd.png\|left\|200px]]
-
	{{STRUCTURE_3gmd\| PDB=3gmd \| SCENE= }}		{{STRUCTURE_3gmd\| PDB=3gmd \| SCENE= }}
-
	===Structure-based design of 7-Azaindole-pyrrolidines as inhibitors of 11beta-Hydroxysteroid-Dehydrogenase type I===		===Structure-based design of 7-Azaindole-pyrrolidines as inhibitors of 11beta-Hydroxysteroid-Dehydrogenase type I===
		+	{{ABSTRACT_PUBMED_22901389}}

		+	==Function==
		+	[[http://www.uniprot.org/uniprot/DHI1_MOUSE DHI1_MOUSE]] Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone.

	==About this Structure==		==About this Structure==
Line 11:		Line 11:
	==See Also==		==See Also==
	*[[Hydroxysteroid dehydrogenase\|Hydroxysteroid dehydrogenase]]		*[[Hydroxysteroid dehydrogenase\|Hydroxysteroid dehydrogenase]]
		+
		+	==Reference==
		+	<ref group="xtra">PMID:022901389</ref><references group="xtra"/><references/>
	[[Category: 11-beta-hydroxysteroid dehydrogenase]]		[[Category: 11-beta-hydroxysteroid dehydrogenase]]
	[[Category: Mus musculus]]		[[Category: Mus musculus]]

OCA at 21:26, 20 October 2012

2012-10-20T21:26:07Z

←Older revision		Revision as of 21:26, 20 October 2012
Line 7:		Line 7:

	==About this Structure==		==About this Structure==
-	[[3gmd]] is a 8 chain structure ~~of [[Hydroxysteroid dehydrogenase]]~~ with sequence from [http://en.wikipedia.org/wiki/Mus_musculus Mus musculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3GMD OCA].	+	[[3gmd]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Mus_musculus Mus musculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3GMD OCA].

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

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

2012-07-27T13:14:39Z

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

←Older revision

Revision as of 13:14, 27 July 2012