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3w4k

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==Crystal Structure of human DAAO in complex with coumpound 13==
==Crystal Structure of human DAAO in complex with coumpound 13==
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<StructureSection load='3w4k' size='340' side='right' caption='[[3w4k]], [[Resolution|resolution]] 2.86&Aring;' scene=''>
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<StructureSection load='3w4k' size='340' side='right'caption='[[3w4k]], [[Resolution|resolution]] 2.86&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3w4k]] is a 4 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=3W4K OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3W4K FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3w4k]] is a 4 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=3W4K OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3W4K 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=3LD:3-HYDROXY-6-(2-PHENYLETHYL)PYRIDAZIN-4(1H)-ONE'>3LD</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</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]] 2.86&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3w4i|3w4i]], [[3w4j|3w4j]]</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=3LD:3-HYDROXY-6-(2-PHENYLETHYL)PYRIDAZIN-4(1H)-ONE'>3LD</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</scene></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">DAO, DAMOX ([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=3w4k FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3w4k OCA], [https://pdbe.org/3w4k PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3w4k RCSB], [https://www.ebi.ac.uk/pdbsum/3w4k PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3w4k 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/D-amino-acid_oxidase D-amino-acid oxidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.4.3.3 1.4.3.3] </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=3w4k FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3w4k OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3w4k RCSB], [http://www.ebi.ac.uk/pdbsum/3w4k PDBsum]</span></td></tr>
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</table>
</table>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/OXDA_HUMAN OXDA_HUMAN]] Regulates the level of the neuromodulator D-serine in the brain. Has high activity towards D-DOPA and contributes to dopamine synthesis. Could act as a detoxifying agent which removes D-amino acids accumulated during aging. Acts on a variety of D-amino acids with a preference for those having small hydrophobic side chains followed by those bearing polar, aromatic, and basic groups. Does not act on acidic amino acids.<ref>PMID:17303072</ref>
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[https://www.uniprot.org/uniprot/OXDA_HUMAN OXDA_HUMAN] Regulates the level of the neuromodulator D-serine in the brain. Has high activity towards D-DOPA and contributes to dopamine synthesis. Could act as a detoxifying agent which removes D-amino acids accumulated during aging. Acts on a variety of D-amino acids with a preference for those having small hydrophobic side chains followed by those bearing polar, aromatic, and basic groups. Does not act on acidic amino acids.<ref>PMID:17303072</ref>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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d-Amino acid oxidase (DAAO) catalyzes the oxidation of d-amino acids including d-serine, a coagonist of the N-methyl-d-aspartate receptor. We identified a series of 4-hydroxypyridazin-3(2H)-one derivatives as novel DAAO inhibitors with high potency and substantial cell permeability using fragment-based drug design. Comparisons of complex structures deposited in the Protein Data Bank as well as those determined with in-house fragment hits revealed that a hydrophobic subpocket was formed perpendicular to the flavin ring by flipping Tyr224 in a ligand-dependent manner. We investigated the ability of the initial fragment hit, 3-hydroxy-pyridine-2(1H)-one, to fill this subpocket with the aid of complex structure information. 3-Hydroxy-5-(2-phenylethyl)pyridine-2(1H)-one exhibited the predicted binding mode and demonstrated high inhibitory activity for human DAAO in enzyme- and cell-based assays. We further designed and synthesized 4-hydroxypyridazin-3(2H)-one derivatives, which are equivalent to the 3-hydroxy-pyridine-2(1H)-one series but lack cell toxicity. 6-[2-(3,5-Difluorophenyl)ethyl]-4-hydroxypyridazin-3(2H)-one was found to be effective against MK-801-induced cognitive deficit in the Y-maze.
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4-Hydroxypyridazin-3(2H)-one Derivatives as Novel d-Amino Acid Oxidase Inhibitors.,Hondo T, Warizaya M, Niimi T, Namatame I, Yamaguchi T, Nakanishi K, Hamajima T, Harada K, Sakashita H, Matsumoto Y, Orita M, Takeuchi M J Med Chem. 2013 May 9;56(9):3582-92. doi: 10.1021/jm400095b. Epub 2013 Apr 25. PMID:23566269<ref>PMID:23566269</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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*[[Amino acid oxidase|Amino acid oxidase]]
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*[[Amino acid oxidase 3D structures|Amino acid oxidase 3D structures]]
== References ==
== References ==
<references/>
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: D-amino-acid oxidase]]
 
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Hamajima, T]]
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[[Category: Large Structures]]
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[[Category: Harada, K]]
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[[Category: Hamajima T]]
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[[Category: Hondo, T]]
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[[Category: Harada K]]
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[[Category: Matsumoto, Y]]
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[[Category: Hondo T]]
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[[Category: Nakanishi, K]]
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[[Category: Matsumoto Y]]
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[[Category: Namatame, I]]
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[[Category: Nakanishi K]]
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[[Category: Niimi, T]]
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[[Category: Namatame I]]
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[[Category: Orita, M]]
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[[Category: Niimi T]]
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[[Category: Sakashita, H]]
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[[Category: Orita M]]
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[[Category: Takeuchi, M]]
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[[Category: Sakashita H]]
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[[Category: Warizaya, M]]
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[[Category: Takeuchi M]]
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[[Category: Watanabe, T]]
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[[Category: Warizaya M]]
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[[Category: Yamaguchi, T]]
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[[Category: Watanabe T]]
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[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
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[[Category: Yamaguchi T]]

Current revision

Crystal Structure of human DAAO in complex with coumpound 13

PDB ID 3w4k

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