3nty

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[[Image:3nty.jpg|left|200px]]
 
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==Crystal structure of AKR1C1 in complex with NADP and 5-Phenyl,3-chlorosalicylic acid==
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The line below this paragraph, containing "STRUCTURE_3nty", creates the "Structure Box" on the page.
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<StructureSection load='3nty' size='340' side='right'caption='[[3nty]], [[Resolution|resolution]] 1.87&Aring;' scene=''>
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== Structural highlights ==
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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<table><tr><td colspan='2'>[[3nty]] 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=3NTY OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3NTY FirstGlance]. <br>
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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]] 1.87&#8491;</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=5P3:5-CHLORO-4-HYDROXYBIPHENYL-3-CARBOXYLIC+ACID'>5P3</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
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{{STRUCTURE_3nty| PDB=3nty | SCENE= }}
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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=3nty FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3nty OCA], [https://pdbe.org/3nty PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3nty RCSB], [https://www.ebi.ac.uk/pdbsum/3nty PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3nty ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/AK1C1_HUMAN AK1C1_HUMAN] Converts progesterone to its inactive form, 20-alpha-dihydroxyprogesterone (20-alpha-OHP). In the liver and intestine, may have a role in the transport of bile. May have a role in monitoring the intrahepatic bile acid concentration. Has a low bile-binding ability. May play a role in myelin formation.<ref>PMID:11013348</ref> <ref>PMID:8573067</ref>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Human 20alpha-hydroxysteroid dehydrogenase (AKR1C1) is an important drug target due to its role in the development of lung and endometrial cancers, premature birth and neuronal disorders. We report the crystal structure of AKR1C1 complexed with the first structure-based designed inhibitor 3-chloro-5-phenylsalicylic acid (K(i)=0.86nM) bound in the active site. The binding of 3-chloro-5-phenylsalicylic acid to AKR1C1 resulted in a conformational change in the side chain of Phe311 to accommodate the bulky phenyl ring substituent at the 5-position of the inhibitor. The contributions of the nonconserved residues Leu54, Leu306, Leu308 and Phe311 to the binding were further investigated by site-directed mutagenesis, and the effects of the mutations on the K(i) value were determined. The Leu54Val and Leu306Ala mutations resulted in 6- and 81-fold increases, respectively, in K(i) values compared to the wild-type enzyme, while the remaining mutations had little or no effects.
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===Crystal structure of AKR1C1 in complex with NADP and 5-Phenyl,3-chlorosalicylic acid===
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Probing the inhibitor selectivity pocket of human 20alpha-hydroxysteroid dehydrogenase (AKR1C1) with X-ray crystallography and site-directed mutagenesis.,El-Kabbani O, Dhagat U, Soda M, Endo S, Matsunaga T, Hara A Bioorg Med Chem Lett. 2011 Apr 15;21(8):2564-7. Epub 2011 Jan 22. PMID:21414777<ref>PMID:21414777</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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<div class="pdbe-citations 3nty" style="background-color:#fffaf0;"></div>
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==See Also==
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*[[Hydroxysteroid dehydrogenase 3D structures|Hydroxysteroid dehydrogenase 3D structures]]
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(as it appears on PubMed at http://www.pubmed.gov), where 21414777 is the PubMed ID number.
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== References ==
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<references/>
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{{ABSTRACT_PUBMED_21414777}}
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__TOC__
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</StructureSection>
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==About this Structure==
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[[3nty]] 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=3NTY OCA].
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==Reference==
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<ref group="xtra">PMID:21414777</ref><references group="xtra"/>
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[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Dhagat, U.]]
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[[Category: Large Structures]]
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[[Category: El-Kabbani, O.]]
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[[Category: Dhagat U]]
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[[Category: El-Kabbani O]]

Current revision

Crystal structure of AKR1C1 in complex with NADP and 5-Phenyl,3-chlorosalicylic acid

PDB ID 3nty

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