3oq1

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==Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with Diarylsulfone Inhibitor==
==Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with Diarylsulfone Inhibitor==
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<StructureSection load='3oq1' size='340' side='right' caption='[[3oq1]], [[Resolution|resolution]] 2.60&Aring;' scene=''>
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<StructureSection load='3oq1' size='340' side='right'caption='[[3oq1]], [[Resolution|resolution]] 2.60&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3oq1]] is a 4 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=3OQ1 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3OQ1 FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3oq1]] is a 4 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=3OQ1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3OQ1 FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3OQ:3-(2-FLUOROETHYL)-4-({4-[(2S)-1,1,1-TRIFLUORO-2-HYDROXYPROPAN-2-YL]PHENYL}SULFONYL)BENZONITRILE'>3OQ</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene></td></tr>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.6&#8491;</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">HSD11B1, HSD11, HSD11L ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3OQ:3-(2-FLUOROETHYL)-4-({4-[(2S)-1,1,1-TRIFLUORO-2-HYDROXYPROPAN-2-YL]PHENYL}SULFONYL)BENZONITRILE'>3OQ</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene></td></tr>
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<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>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3oq1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3oq1 OCA], [https://pdbe.org/3oq1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3oq1 RCSB], [https://www.ebi.ac.uk/pdbsum/3oq1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3oq1 ProSAT]</span></td></tr>
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<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=3oq1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3oq1 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3oq1 RCSB], [http://www.ebi.ac.uk/pdbsum/3oq1 PDBsum]</span></td></tr>
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</table>
</table>
== Disease ==
== Disease ==
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[[http://www.uniprot.org/uniprot/DHI1_HUMAN DHI1_HUMAN]] Defects in HSD11B1 are a cause of cortisone reductase deficiency (CRD) [MIM:[http://omim.org/entry/604931 604931]]. In CRD, activation of cortisone to cortisol does not occur, resulting in adrenocorticotropin-mediated androgen excess and a phenotype resembling polycystic ovary syndrome (PCOS).
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[https://www.uniprot.org/uniprot/DHI1_HUMAN DHI1_HUMAN] Defects in HSD11B1 are a cause of cortisone reductase deficiency (CRD) [MIM:[https://omim.org/entry/604931 604931]. In CRD, activation of cortisone to cortisol does not occur, resulting in adrenocorticotropin-mediated androgen excess and a phenotype resembling polycystic ovary syndrome (PCOS).
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/DHI1_HUMAN DHI1_HUMAN]] Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the reaction runs only in one direction, from 7-ketocholesterol to 7-beta-hydroxycholesterol (By similarity).
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[https://www.uniprot.org/uniprot/DHI1_HUMAN DHI1_HUMAN] Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the reaction runs only in one direction, from 7-ketocholesterol to 7-beta-hydroxycholesterol (By similarity).
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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In this communication, human 11beta-hydroxysteroid dehydrogenase type 1 (11beta-HSD1) inhibitory activities of a novel series of diarylsulfones are described. Optimization of this series resulted in several highly potent 11beta-HSD1 inhibitors with excellent pharmacokinetic (PK) properties. Compound (S)-25 showed excellent efficacy in a non-human primate ex vivo pharmacodynamic model.
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The synthesis and SAR of novel diarylsulfone 11beta-HSD1 inhibitors.,Yan X, Wang Z, Sudom A, Cardozo M, DeGraffenreid M, Di Y, Fan P, He X, Jaen JC, Labelle M, Liu J, Ma J, McMinn D, Miao S, Sun D, Tang L, Tu H, Ursu S, Walker N, Ye Q, Powers JP Bioorg Med Chem Lett. 2010 Dec 1;20(23):7071-5. Epub 2010 Sep 29. PMID:20971000<ref>PMID:20971000</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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==See Also==
==See Also==
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*[[Hydroxysteroid dehydrogenase|Hydroxysteroid dehydrogenase]]
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*[[Hydroxysteroid dehydrogenase 3D structures|Hydroxysteroid dehydrogenase 3D structures]]
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: 11-beta-hydroxysteroid dehydrogenase]]
 
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Sudom, A]]
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[[Category: Large Structures]]
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[[Category: Walker, N P]]
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[[Category: Sudom A]]
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[[Category: Wang, Z]]
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[[Category: Walker NP]]
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[[Category: Oxidoreductase]]
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[[Category: Wang Z]]
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[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
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Current revision

Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with Diarylsulfone Inhibitor

PDB ID 3oq1

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