5xuj

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==Crystal structure of PDE10A in complex with 7-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine==
==Crystal structure of PDE10A in complex with 7-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine==
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<StructureSection load='5xuj' size='340' side='right' caption='[[5xuj]], [[Resolution|resolution]] 2.44&Aring;' scene=''>
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<StructureSection load='5xuj' size='340' side='right'caption='[[5xuj]], [[Resolution|resolution]] 2.44&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[5xuj]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5XUJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5XUJ FirstGlance]. <br>
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<table><tr><td colspan='2'>[[5xuj]] is a 2 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=5XUJ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5XUJ 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=8G6:7-(4-chlorophenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine'>8G6</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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]] 2.44&#8491;</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=5xuj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5xuj OCA], [http://pdbe.org/5xuj PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5xuj RCSB], [http://www.ebi.ac.uk/pdbsum/5xuj PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5xuj ProSAT]</span></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=8G6:7-(4-chlorophenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine'>8G6</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></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=5xuj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5xuj OCA], [https://pdbe.org/5xuj PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5xuj RCSB], [https://www.ebi.ac.uk/pdbsum/5xuj PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5xuj ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/PDE10_HUMAN PDE10_HUMAN]] Plays a role in signal transduction by regulating the intracellular concentration of cyclic nucleotides. Can hydrolyze both cAMP and cGMP, but has higher affinity for cAMP and is more efficient with cAMP as substrate.<ref>PMID:17389385</ref>
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[https://www.uniprot.org/uniprot/PDE10_HUMAN PDE10_HUMAN] Plays a role in signal transduction by regulating the intracellular concentration of cyclic nucleotides. Can hydrolyze both cAMP and cGMP, but has higher affinity for cAMP and is more efficient with cAMP as substrate.<ref>PMID:17389385</ref>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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In this study, we report the identification of potent pyrimidoindazoles as phosphodiesterase10A (PDE10A) inhibitors by using the method of fragment-based drug discovery (FBDD). The pyrazolopyridine derivative 2 was found to be a fragment hit compound which could occupy a part of the binding site of PDE10A enzyme by using the method of the X-ray co-crystal structure analysis. On the basis of the crystal structure of compound 2 and PDE10A protein, a number of compounds were synthesized and evaluated, by means of structure-activity relationship (SAR) studies, which culminated in the discovery of a novel pyrimidoindazole derivative 13 having good physicochemical properties.
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Fragment-Based Discovery of Pyrimido[1,2-b]indazole PDE10A Inhibitors.,Chino A, Seo R, Amano Y, Namatame I, Hamaguchi W, Honbou K, Mihara T, Yamazaki M, Tomishima M, Masuda N Chem Pharm Bull (Tokyo). 2018;66(3):286-294. doi: 10.1248/cpb.c17-00836. PMID:29491261<ref>PMID:29491261</ref>
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==See Also==
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*[[Phosphodiesterase 3D structures|Phosphodiesterase 3D structures]]
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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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<div class="pdbe-citations 5xuj" style="background-color:#fffaf0;"></div>
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== References ==
== References ==
<references/>
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Amano, Y]]
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[[Category: Homo sapiens]]
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[[Category: Honbou, K]]
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[[Category: Large Structures]]
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[[Category: Hydrolase]]
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[[Category: Amano Y]]
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[[Category: Hydrolase-hydrolase inhibitor complex]]
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[[Category: Honbou K]]
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[[Category: Pde10a inhibitor]]
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Crystal structure of PDE10A in complex with 7-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine

PDB ID 5xuj

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