7b0v
From Proteopedia
(Difference between revisions)
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==Crystal Structure of human monoamine oxidase B in complex with (E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one== | ==Crystal Structure of human monoamine oxidase B in complex with (E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one== | ||
| - | <StructureSection load='7b0v' size='340' side='right'caption='[[7b0v]]' scene=''> | + | <StructureSection load='7b0v' size='340' side='right'caption='[[7b0v]], [[Resolution|resolution]] 2.30Å' scene=''> |
== Structural highlights == | == Structural highlights == | ||
| - | <table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7B0V OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7B0V FirstGlance]. <br> | + | <table><tr><td colspan='2'>[[7b0v]] is a 2 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=7B0V OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7B0V FirstGlance]. <br> |
| - | </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=7b0v FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7b0v OCA], [https://pdbe.org/7b0v PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7b0v RCSB], [https://www.ebi.ac.uk/pdbsum/7b0v PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7b0v ProSAT]</span></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]] 2.3Å</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=SKB:(E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one'>SKB</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=7b0v FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7b0v OCA], [https://pdbe.org/7b0v PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7b0v RCSB], [https://www.ebi.ac.uk/pdbsum/7b0v PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7b0v ProSAT]</span></td></tr> | ||
</table> | </table> | ||
| + | == Function == | ||
| + | [https://www.uniprot.org/uniprot/AOFB_HUMAN AOFB_HUMAN] Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOB preferentially degrades benzylamine and phenylethylamine. | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | A 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. | ||
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| + | 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<ref>PMID:34262643</ref> | ||
| + | |||
| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 7b0v" style="background-color:#fffaf0;"></div> | ||
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| + | ==See Also== | ||
| + | *[[Monoamine oxidase|Monoamine oxidase]] | ||
| + | == References == | ||
| + | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
| + | [[Category: Homo sapiens]] | ||
[[Category: Large Structures]] | [[Category: Large Structures]] | ||
[[Category: Binda C]] | [[Category: Binda C]] | ||
[[Category: Iacovino LG]] | [[Category: Iacovino LG]] | ||
Revision as of 12:20, 1 February 2024
Crystal Structure of human monoamine oxidase B in complex with (E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one
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