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4ia0

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{{STRUCTURE_4ia0| PDB=4ia0 | SCENE= }}
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==Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors==
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===Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors===
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<StructureSection load='4ia0' size='340' side='right' caption='[[4ia0]], [[Resolution|resolution]] 2.17&Aring;' scene=''>
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{{ABSTRACT_PUBMED_23867165}}
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4ia0]] 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=4IA0 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4IA0 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=5BB:5-BROMO-2-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-6-OCTYLPYRIMIDIN-4(3H)-ONE'>5BB</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='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4i9z|4i9z]]</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">PDE5, PDE5A ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</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/3',5'-cyclic-GMP_phosphodiesterase 3',5'-cyclic-GMP phosphodiesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.4.35 3.1.4.35] </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=4ia0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ia0 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4ia0 RCSB], [http://www.ebi.ac.uk/pdbsum/4ia0 PDBsum]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The substituents both at the 6-position of the 5-bromopyrimidinone ring and at the 5'-position of the phenyl ring of 5-bromopyrimidin-4(3H)-ones were explored. 5-Bromo-6-isopropyl-2-(2-propoxy-phenyl)pyrimidin-4(3H)-one was identified as a new scaffold for potent PDE5 inhibitors. The crystal structures of PDE5/2e and PDE5/10a complexes provided a structural basis for the inhibition of 5-bromopyrimidinones to PDE5. In addition, it was also found that there is a great tolerance for the substitution at the 5'-position of the phenyl ring of 5-bormopyrimidinones and the resulted compound 13a has the highest inhibition activity to PDE5 (IC50, 1.7 nM).
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==Function==
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Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5.,Gong X, Wang G, Ren J, Liu Z, Wang Z, Chen T, Yang X, Jiang X, Shen J, Jiang H, Aisa HA, Xu Y, Li J Bioorg Med Chem Lett. 2013 Sep 1;23(17):4944-7. doi: 10.1016/j.bmcl.2013.06.062. , Epub 2013 Jun 29. PMID:23867165<ref>PMID:23867165</ref>
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[[http://www.uniprot.org/uniprot/PDE5A_HUMAN PDE5A_HUMAN]] Plays a role in signal transduction by regulating the intracellular concentration of cyclic nucleotides. This phosphodiesterase catalyzes the specific hydrolysis of cGMP to 5'-GMP.
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==About this Structure==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[4ia0]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4IA0 OCA].
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</div>
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==Reference==
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==See Also==
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<ref group="xtra">PMID:023867165</ref><references group="xtra"/><references/>
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*[[Phosphodiesterase|Phosphodiesterase]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
[[Category: 3',5'-cyclic-GMP phosphodiesterase]]
[[Category: 3',5'-cyclic-GMP phosphodiesterase]]
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[[Category: Chen, T.]]
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[[Category: Human]]
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[[Category: Ren, J.]]
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[[Category: Chen, T]]
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[[Category: Xu, Y.]]
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[[Category: Ren, J]]
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[[Category: Xu, Y]]
[[Category: Hydrolase]]
[[Category: Hydrolase]]
[[Category: Hydrolase-hydrolase inhibitor complex]]
[[Category: Hydrolase-hydrolase inhibitor complex]]

Revision as of 17:28, 21 December 2014

Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors

4ia0, resolution 2.17Å

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