6f2u: Difference between revisions

Line 1:

~~'''Unreleased structure'''~~

~~The entry 6f2u is ON HOLD until Paper Publication~~

==Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid==

~~Authors: Goyal, P., Wahlgren, W.Y., Friemann, R.~~

== Structural highlights ==

<table><tr><td colspan='2'>[[6f2u]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6F2U OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6F2U FirstGlance]. <br>

~~Description:~~ Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid

</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CJ2:3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide'>CJ2</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene></td></tr>

[[~~Category~~: ~~Unreleased Structures~~]]

<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=6f2u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6f2u OCA], [http://pdbe.org/6f2u PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6f2u RCSB], [http://www.ebi.ac.uk/pdbsum/6f2u PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6f2u ProSAT]</span></td></tr>

[[Category: ~~Wahlgren~~, ~~W.Y~~]]

</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: ~~Friemann~~, R]]

[[Category: Wahlgren, W Y]]

[[Category: 17b-hsd5]]

[[Category: Akr1c3]]

[[Category: Aldo-keto reductase 1c3]]

[[Category: Bioisosterism]]

[[Category: Crpc]]

[[Category: Inhibitor]]

[[Category: Oxidoreductase]]

[[Category: Scaffold hopping]]

[[Category: X-ray crystallography]]

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@@ Line 1: / Line 1: @@
-'''Unreleased structure'''
-The entry 6f2u is ON HOLD  until Paper Publication
+==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='6f2u' size='340' side='right' caption='[[6f2u]], [[Resolution|resolution]] 1.88&Aring;' scene=''>
-Authors: Goyal, P., Wahlgren, W.Y., Friemann, R.
+== Structural highlights ==
+<table><tr><td colspan='2'>[[6f2u]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6F2U OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6F2U FirstGlance]. <br>
-Description: Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid
+</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CJ2:3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide'>CJ2</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene></td></tr>
-[[Category: Unreleased Structures]]
+<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=6f2u FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6f2u OCA], [http://pdbe.org/6f2u PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6f2u RCSB], [http://www.ebi.ac.uk/pdbsum/6f2u PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6f2u ProSAT]</span></td></tr>
-[[Category: Wahlgren, W.Y]]
+</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: Friemann, R]]
+[[Category: Wahlgren, W Y]]
+[[Category: 17b-hsd5]]
+[[Category: Akr1c3]]
+[[Category: Aldo-keto reductase 1c3]]
+[[Category: Bioisosterism]]
+[[Category: Crpc]]
+[[Category: Inhibitor]]
+[[Category: Oxidoreductase]]
+[[Category: Scaffold hopping]]
+[[Category: X-ray crystallography]]