7b0z: Difference between revisions
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<StructureSection load='7b0z' size='340' side='right'caption='[[7b0z]], [[Resolution|resolution]] 2.10Å' scene=''> | <StructureSection load='7b0z' size='340' side='right'caption='[[7b0z]], [[Resolution|resolution]] 2.10Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'> | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7B0Z OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7B0Z FirstGlance]. <br> | ||
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.1Å</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]] 2.1Å</td></tr> | ||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=C15:N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE'>C15</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=SK5:(E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one'>SK5</scene></td></tr> | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=C15:N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE'>C15</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=SK5:(E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one'>SK5</scene></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=7b0z FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7b0z OCA], [https://pdbe.org/7b0z PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7b0z RCSB], [https://www.ebi.ac.uk/pdbsum/7b0z PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7b0z 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=7b0z FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7b0z OCA], [https://pdbe.org/7b0z PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7b0z RCSB], [https://www.ebi.ac.uk/pdbsum/7b0z PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7b0z ProSAT]</span></td></tr> | ||
</table> | </table> | ||
<div style="background-color:#fffaf0;"> | <div style="background-color:#fffaf0;"> | ||
== Publication Abstract from PubMed == | == Publication Abstract from PubMed == | ||
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__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
[[Category: Binda C]] | [[Category: Binda C]] | ||
[[Category: Iacovino LG]] | [[Category: Iacovino LG]] | ||
Latest revision as of 09:05, 21 November 2024
Crystal Structure of human monoamine oxidase B in complex with (E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-oneCrystal Structure of human monoamine oxidase B in complex with (E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one
Structural highlights
Publication Abstract from PubMedA library of monosubstituted chalcones (1-17) bearing electron-donating and electron-withdrawing groups on both aromatic rings were selected. The cell viability on human tumor cell lines was evaluated first. The compounds unable to induce detectable cytotoxicity (1, 13, and 14) were tested using the monoamine oxidase (MAO) activity assay. Interestingly, they inhibit MAO-B, acting as competitive inhibitors, with 13 and 14 showing the best profiles. In particular, 13 exhibited a potency higher than that of safinamide, taken as a reference. Docking studies and crystallographic analysis showed that in human MAO-B 13 binds with the halogen-substituted aromatic ring in the entrance cavity, similar to safinamide, whereas 14 is accommodated in the opposite way. The main conclusion of this cell biology, biochemistry, and structural study is to highlights 13 as a chalcone derivative that is worth consideration for the development of novel MAO-B-selective inhibitors for the treatment of neurodegenerative diseases. Promising Non-cytotoxic Monosubstituted Chalcones to Target Monoamine Oxidase-B.,Iacovino LG, Pinzi L, Facchetti G, Bortolini B, Christodoulou MS, Binda C, Rastelli G, Rimoldi I, Passarella D, Di Paolo ML, Dalla Via L ACS Med Chem Lett. 2021 Jun 14;12(7):1151-1158. doi:, 10.1021/acsmedchemlett.1c00238. eCollection 2021 Jul 8. PMID:34262643[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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