6sbr
From Proteopedia
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| - | '''Unreleased structure''' | ||
| - | The | + | ==The crystal structure of PfA-M1 in complex with 7-amino-1,4-dibromo-5,7,8,9-tetrahydrobenzocyclohepten-6-one== |
| + | <StructureSection load='6sbr' size='340' side='right'caption='[[6sbr]], [[Resolution|resolution]] 1.54Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[6sbr]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6SBR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6SBR FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=B3P:2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL'>B3P</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=L5E:[(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium'>L5E</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr> | ||
| + | <tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Membrane_alanyl_aminopeptidase Membrane alanyl aminopeptidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.11.2 3.4.11.2] </span></td></tr> | ||
| + | <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=6sbr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6sbr OCA], [http://pdbe.org/6sbr PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6sbr RCSB], [http://www.ebi.ac.uk/pdbsum/6sbr PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6sbr ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Aminobenzosuberone-based PfA-M1 inhibitors were explored as novel antimalarial agents against two different Plasmodium falciparum strains. The 4-phenyl derivative 7c exhibited the most encouraging growth inhibitory activity with IC50 values of 6.5-11.2 microM. X-ray crystal structures and early assessment of DMPK/ADME-Tox parameters allowed us to initiate structure-based drug design approach and understand the liabilities (such as potential metabolic and aqueous solubility issues) as well as identify the opportunities for improvement of this aminobenzosuberone series. It also suggested that compound 7c should be regarded as an attractive chemical tool to investigate the different biological roles of this multifunctional PfA-M1 protein. | ||
| - | + | Aminobenzosuberone derivatives as PfA-M1 inhibitors: Molecular recognition and antiplasmodial evaluation.,Salomon E, Schmitt M, Mouray E, McEwen AG, Bounaadja L, Torchy M, Poussin-Courmontagne P, Alavi S, Tarnus C, Cavarelli J, Florent I, Albrecht S Bioorg Chem. 2020 Mar 11;98:103750. doi: 10.1016/j.bioorg.2020.103750. PMID:32182520<ref>PMID:32182520</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| + | <div class="pdbe-citations 6sbr" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Large Structures]] | ||
| + | [[Category: Membrane alanyl aminopeptidase]] | ||
| + | [[Category: Alavi, S]] | ||
| + | [[Category: Albrecht, S]] | ||
| + | [[Category: Cavarelli, J]] | ||
| + | [[Category: Florent, I]] | ||
| + | [[Category: McEwen, A G]] | ||
| + | [[Category: Mouray, E]] | ||
| + | [[Category: Poussin-Courmontagne, P]] | ||
| + | [[Category: Salomon, E]] | ||
| + | [[Category: Schmitt, M]] | ||
| + | [[Category: Tarnus, C]] | ||
| + | [[Category: Torchy, M]] | ||
| + | [[Category: Hydrolase]] | ||
| + | [[Category: M1 aminopeptidase]] | ||
Revision as of 10:18, 27 March 2020
The crystal structure of PfA-M1 in complex with 7-amino-1,4-dibromo-5,7,8,9-tetrahydrobenzocyclohepten-6-one
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