3s2o

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==Fragment based discovery and optimisation of bace-1 inhibitors==
==Fragment based discovery and optimisation of bace-1 inhibitors==
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<StructureSection load='3s2o' size='340' side='right' caption='[[3s2o]], [[Resolution|resolution]] 2.60&Aring;' scene=''>
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<StructureSection load='3s2o' size='340' side='right'caption='[[3s2o]], [[Resolution|resolution]] 2.60&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3s2o]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3msm 3msm]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3S2O OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3S2O FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3s2o]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3msm 3msm]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3S2O OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3S2O FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EV6:(3S)-3-(2-AMINO-5-CHLORO-1H-BENZIMIDAZOL-1-YL)-N-[(1R,3S,5R,7R)-TRICYCLO[3.3.1.1~3,7~]DEC-2-YL]PENTANAMIDE'>EV6</scene>, <scene name='pdbligand=IOD:IODIDE+ION'>IOD</scene></td></tr>
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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]] 2.6&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3msj|3msj]], [[3msk|3msk]], [[3msl|3msl]], [[3msm|3msm]]</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=EV6:(3S)-3-(2-AMINO-5-CHLORO-1H-BENZIMIDAZOL-1-YL)-N-[(1R,3S,5R,7R)-TRICYCLO[3.3.1.1~3,7~]DEC-2-YL]PENTANAMIDE'>EV6</scene>, <scene name='pdbligand=IOD:IODIDE+ION'>IOD</scene></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">BACE, BACE1, 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='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3s2o FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3s2o OCA], [https://pdbe.org/3s2o PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3s2o RCSB], [https://www.ebi.ac.uk/pdbsum/3s2o PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3s2o ProSAT]</span></td></tr>
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<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=3s2o FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3s2o OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3s2o RCSB], [http://www.ebi.ac.uk/pdbsum/3s2o PDBsum]</span></td></tr>
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</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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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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A novel series of 2-aminobenzimidazole inhibitors of BACE1 has been discovered using fragment-based drug discovery (FBDD) techniques. The rapid optimization of these inhibitors using structure-guided medicinal chemistry is discussed.
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Fragment-based discovery and optimization of BACE1 inhibitors.,Madden J, Dod JR, Godemann R, Kraemer J, Smith M, Biniszkiewicz M, Hallett DJ, Barker J, Dyekjaer JD, Hesterkamp T Bioorg Med Chem Lett. 2010 Sep 1;20(17):5329-33. Epub 2010 Jun 27. PMID:20656487<ref>PMID:20656487</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>
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==See Also==
==See Also==
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*[[Beta secretase|Beta secretase]]
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*[[Beta secretase 3D structures|Beta secretase 3D structures]]
== References ==
== References ==
<references/>
<references/>
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</StructureSection>
</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: Barker, J]]
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[[Category: Barker J]]
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[[Category: Godemann, R]]
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[[Category: Godemann R]]
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[[Category: Hallett, D]]
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[[Category: Hallett D]]
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[[Category: Kraemer, J]]
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[[Category: Kraemer J]]
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[[Category: Madden, J]]
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[[Category: Madden J]]
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[[Category: Smith, M A]]
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[[Category: Smith MA]]
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[[Category: Alzheimer's disease]]
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[[Category: Amyloid precursor protein secretase]]
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[[Category: Aspartic endopeptidase]]
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[[Category: Aspartic protease]]
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[[Category: Aspartyl protease]]
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[[Category: Base]]
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[[Category: Beta-secretase]]
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[[Category: Fluorescence polarisation]]
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[[Category: Fragment-based drug design]]
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[[Category: Glycoprotein]]
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[[Category: Hydrolase-hydrolase inhibitor complex]]
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[[Category: Protease]]
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[[Category: Transmembrane]]
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Current revision

Fragment based discovery and optimisation of bace-1 inhibitors

PDB ID 3s2o

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