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==Crystal structure of human phosphodiesterase 4B (PDE4B) in complex with a [1,3,5]triazine derivative==
==Crystal structure of human phosphodiesterase 4B (PDE4B) in complex with a [1,3,5]triazine derivative==
<StructureSection load='4kp6' size='340' side='right' caption='[[4kp6]], [[Resolution|resolution]] 1.50&Aring;' scene=''>
<StructureSection load='4kp6' size='340' side='right'caption='[[4kp6]], [[Resolution|resolution]] 1.50&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[4kp6]] 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=4KP6 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4KP6 FirstGlance]. <br>
<table><tr><td colspan='2'>[[4kp6]] is a 1 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=4KP6 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4KP6 FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=1S1:2-ETHYL-2-{[4-(METHYLAMINO)-6-(1H-1,2,4-TRIAZOL-1-YL)-1,3,5-TRIAZIN-2-YL]AMINO}BUTANENITRILE'>1S1</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.5&#8491;</td></tr>
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">DPDE4, PDE4B ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=1S1:2-ETHYL-2-{[4-(METHYLAMINO)-6-(1H-1,2,4-TRIAZOL-1-YL)-1,3,5-TRIAZIN-2-YL]AMINO}BUTANENITRILE'>1S1</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/3',5'-cyclic-nucleotide_phosphodiesterase 3',5'-cyclic-nucleotide phosphodiesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.4.17 3.1.4.17] </span></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4kp6 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4kp6 OCA], [https://pdbe.org/4kp6 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4kp6 RCSB], [https://www.ebi.ac.uk/pdbsum/4kp6 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4kp6 ProSAT]</span></td></tr>
<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=4kp6 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4kp6 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4kp6 RCSB], [http://www.ebi.ac.uk/pdbsum/4kp6 PDBsum]</span></td></tr>
</table>
</table>
<div style="background-color:#fffaf0;">
== Function ==
== Publication Abstract from PubMed ==
[https://www.uniprot.org/uniprot/PDE4B_HUMAN PDE4B_HUMAN] Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes. May be involved in mediating central nervous system effects of therapeutic agents ranging from antidepressants to antiasthmatic and anti-inflammatory agents.<ref>PMID:10846163</ref> <ref>PMID:15003452</ref>  
Expanding on HTS hit 4 afforded a series of [1,3,5]triazine derivatives as novel PDE4 inhibitors. The SAR development and optimization process with the emphasis on ligand efficiency and physicochemical properties led to the discovery of compound 44 as a potent, selective and orally active PDE4 inhibitor.
 
Discovery of triazines as potent, selective and orally active PDE4 inhibitors.,Gewald R, Grunwald C, Egerland U Bioorg Med Chem Lett. 2013 Aug 1;23(15):4308-14. doi: 10.1016/j.bmcl.2013.05.099., Epub 2013 Jun 10. PMID:23806553<ref>PMID:23806553</ref>


From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
==See Also==
</div>
*[[Phosphodiesterase 3D structures|Phosphodiesterase 3D structures]]
== References ==
== References ==
<references/>
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: 3',5'-cyclic-nucleotide phosphodiesterase]]
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Egerland, U]]
[[Category: Large Structures]]
[[Category: Gewald, R]]
[[Category: Egerland U]]
[[Category: Grunwald, C]]
[[Category: Gewald R]]
[[Category: Copd]]
[[Category: Grunwald C]]
[[Category: Hydrolase-hydrolase inhibitor complex]]
[[Category: Neutrophilia]]
[[Category: Pde4 inhibitor]]
[[Category: Phosphodiesterase]]
[[Category: Triazine]]

Latest revision as of 12:14, 1 March 2024

Crystal structure of human phosphodiesterase 4B (PDE4B) in complex with a [1,3,5]triazine derivative

4kp6, resolution 1.50Å

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