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==Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: Application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid== | |||
<StructureSection load='6f78' size='340' side='right' caption='[[6f78]], [[Resolution|resolution]] 1.30Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[6f78]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6F78 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6F78 FirstGlance]. <br> | |||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=CVN:4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one'>CVN</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene></td></tr> | |||
[[Category: | <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=6f78 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6f78 OCA], [http://pdbe.org/6f78 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6f78 RCSB], [http://www.ebi.ac.uk/pdbsum/6f78 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6f78 ProSAT]</span></td></tr> | ||
</table> | |||
== Function == | |||
[[http://www.uniprot.org/uniprot/AK1C3_HUMAN AK1C3_HUMAN]] Catalyzes the conversion of aldehydes and ketones to alcohols. Catalyzes the reduction of prostaglandin (PG) D2, PGH2 and phenanthrenequinone (PQ) and the oxidation of 9-alpha,11-beta-PGF2 to PGD2. Functions as a bi-directional 3-alpha-, 17-beta- and 20-alpha HSD. Can interconvert active androgens, estrogens and progestins with their cognate inactive metabolites. Preferentially transforms androstenedione (4-dione) to testosterone. | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Friemann, R]] | |||
[[Category: Goyal, P]] | |||
[[Category: Wahlgren, W Y]] | |||
[[Category: Akr1c3]] | |||
[[Category: Aldo-keto reductase 1c3]] | |||
[[Category: Bioisosterism]] | |||
[[Category: Crpc]] | |||
[[Category: Inhibitor]] | |||
[[Category: Oxidoreductase]] | |||
[[Category: Prostate cancer]] | |||
[[Category: Scaffold hopping]] | |||
Revision as of 09:03, 4 April 2018
Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: Application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acidPotent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: Application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid
Structural highlights
Function[AK1C3_HUMAN] Catalyzes the conversion of aldehydes and ketones to alcohols. Catalyzes the reduction of prostaglandin (PG) D2, PGH2 and phenanthrenequinone (PQ) and the oxidation of 9-alpha,11-beta-PGF2 to PGD2. Functions as a bi-directional 3-alpha-, 17-beta- and 20-alpha HSD. Can interconvert active androgens, estrogens and progestins with their cognate inactive metabolites. Preferentially transforms androstenedione (4-dione) to testosterone. |
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