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4i12

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==Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors==
==Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors==
<StructureSection load='4i12' size='340' side='right' caption='[[4i12]], [[Resolution|resolution]] 1.78&Aring;' scene=''>
<StructureSection load='4i12' size='340' side='right' caption='[[4i12]], [[Resolution|resolution]] 1.78&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4i12]] is a 1 chain structure 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=4I12 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4I12 FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4i12]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4I12 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4I12 FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=1BC:2-{(1S)-1-{[(1Z)-6-CHLORO-3,3-DIMETHYL-3,4-DIHYDROISOQUINOLIN-1(2H)-YLIDENE]AMINO}-2-[2-PROPYL-4-(1H-PYRAZOL-4-YL)THIOPHEN-3-YL]ETHYL}PYRIMIDIN-4(5H)-ONE'>1BC</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=1BC:2-{(1S)-1-{[(1Z)-6-CHLORO-3,3-DIMETHYL-3,4-DIHYDROISOQUINOLIN-1(2H)-YLIDENE]AMINO}-2-[2-PROPYL-4-(1H-PYRAZOL-4-YL)THIOPHEN-3-YL]ETHYL}PYRIMIDIN-4(5H)-ONE'>1BC</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4hzi|4hzi]], [[4i0z|4i0z]], [[4i0e|4i0e]], [[4i0d|4i0d]], [[4i0f|4i0f]], [[4i0g|4i0g]], [[4i10|4i10]], [[4i1c|4i1c]]</td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4hzi|4hzi]], [[4i0z|4i0z]], [[4i0e|4i0e]], [[4i0d|4i0d]], [[4i0f|4i0f]], [[4i0g|4i0g]], [[4i10|4i10]], [[4i1c|4i1c]]</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">BACE1, BACE, KIAA1149 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">BACE1, BACE, KIAA1149 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Memapsin_2 Memapsin 2], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.46 3.4.23.46] </span></td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Memapsin_2 Memapsin 2], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.46 3.4.23.46] </span></td></tr>
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<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=4i12 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4i12 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4i12 RCSB], [http://www.ebi.ac.uk/pdbsum/4i12 PDBsum]</span></td></tr>
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<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=4i12 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4i12 OCA], [http://pdbe.org/4i12 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4i12 RCSB], [http://www.ebi.ac.uk/pdbsum/4i12 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4i12 ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
</div>
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<div class="pdbe-citations 4i12" style="background-color:#fffaf0;"></div>
==See Also==
==See Also==
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Homo sapiens]]
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[[Category: Human]]
[[Category: Memapsin 2]]
[[Category: Memapsin 2]]
[[Category: Brecht, E]]
[[Category: Brecht, E]]

Revision as of 14:20, 4 August 2016

Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors

4i12, resolution 1.78Å

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