3ivi

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[[Image:3ivi.png|left|200px]]
 
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==Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents==
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The line below this paragraph, containing "STRUCTURE_3ivi", creates the "Structure Box" on the page.
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<StructureSection load='3ivi' size='340' side='right'caption='[[3ivi]], [[Resolution|resolution]] 2.20&Aring;' scene=''>
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== Structural highlights ==
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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<table><tr><td colspan='2'>[[3ivi]] is a 3 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=3IVI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3IVI FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.2&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=2LI:N-[(1S,2R)-3-{[(5S)-5-(3-TERT-BUTYLPHENYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-5-YL]AMINO}-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYPROPYL]ACETAMIDE'>2LI</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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{{STRUCTURE_3ivi| PDB=3ivi | SCENE= }}
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3ivi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ivi OCA], [https://pdbe.org/3ivi PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ivi RCSB], [https://www.ebi.ac.uk/pdbsum/3ivi PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ivi ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/BACE1_HUMAN BACE1_HUMAN] Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the generation and extracellular release of beta-cleaved soluble APP, and a corresponding cell-associated C-terminal fragment which is later released by gamma-secretase.<ref>PMID:10677483</ref> <ref>PMID:20354142</ref>
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/iv/3ivi_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview03.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=3ivi ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Using structure-guided design, hydroxyethylamine BACE-1 inhibitors were optimized to nanomolar Abeta cellular inhibition with selectivity against cathepsin-D. X-ray crystallography illuminated the S1' residues critical to this effort, which culminated in compounds 56 and 57 that exhibited potency and selectivity but poor permeability and high P-gp efflux.
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===Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents===
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Design and synthesis of cell potent BACE-1 inhibitors: structure-activity relationship of P1' substituents.,Sealy JM, Truong AP, Tso L, Probst GD, Aquino J, Hom RK, Jagodzinska BM, Dressen D, Wone DW, Brogley L, John V, Tung JS, Pleiss MA, Tucker JA, Konradi AW, Dappen MS, Toth G, Pan H, Ruslim L, Miller J, Bova MP, Sinha S, Quinn KP, Sauer JM Bioorg Med Chem Lett. 2009 Nov 15;19(22):6386-91. Epub 2009 Sep 19. PMID:19811916<ref>PMID:19811916</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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<div class="pdbe-citations 3ivi" style="background-color:#fffaf0;"></div>
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(as it appears on PubMed at http://www.pubmed.gov), where 19811916 is the PubMed ID number.
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{{ABSTRACT_PUBMED_19811916}}
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==About this Structure==
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[[3ivi]] is a 3 chain structure of [[Cytochrome P450]] with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3IVI OCA].
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==See Also==
==See Also==
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*[[Cytochrome P450]]
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*[[Beta secretase 3D structures|Beta secretase 3D structures]]
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*[[Cytochrome P450 3D structures|Cytochrome P450 3D structures]]
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==Reference==
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== References ==
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<ref group="xtra">PMID:19811916</ref><references group="xtra"/>
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<references/>
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__TOC__
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</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Memapsin 2]]
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[[Category: Large Structures]]
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[[Category: Pan, H.]]
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[[Category: Pan H]]
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[[Category: Alternative splicing]]
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[[Category: Alzheimer's disease]]
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[[Category: Aspartyl protease]]
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[[Category: Bace-1 inhibitor]]
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[[Category: Disulfide bond]]
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[[Category: Glycoprotein]]
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[[Category: Hydrolase]]
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[[Category: Membrane]]
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[[Category: Polymorphism]]
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[[Category: Protease]]
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[[Category: Structure-based drug design]]
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[[Category: Transmembrane]]
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[[Category: Zymogen]]
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Current revision

Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents

PDB ID 3ivi

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