6b98

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m (Protected "6b98" [edit=sysop:move=sysop])
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'''Unreleased structure'''
 
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The entry 6b98 is ON HOLD until Paper Publication
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==PDE2 in complex with compound 1==
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<StructureSection load='6b98' size='340' side='right' caption='[[6b98]], [[Resolution|resolution]] 1.97&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[6b98]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6B98 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6B98 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=D07:6-chloro-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine'>D07</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='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>
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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=6b98 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6b98 OCA], [http://pdbe.org/6b98 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6b98 RCSB], [http://www.ebi.ac.uk/pdbsum/6b98 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6b98 ProSAT]</span></td></tr>
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</table>
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== Function ==
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[[http://www.uniprot.org/uniprot/PDE2A_HUMAN PDE2A_HUMAN]] Cyclic nucleotide phosphodiesterase with a dual-specificity for the second messengers cAMP and cGMP, which are key regulators of many important physiological processes.<ref>PMID:15938621</ref> <ref>PMID:19828435</ref>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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We have identified a novel PDE2 inhibitor series using fragment-based screening. Pyrazolopyrimidine fragment 1, while possessing weak potency (Ki=22.4muM), exhibited good binding efficiencies (LBE=0.49, LLE=4.48) to serve as a start for structure-based drug design. With the assistance of molecular modeling and X-ray crystallography, this fragment was developed into a series of potent PDE2 inhibitors with good physicochemical properties. Compound 16, a PDE2 selective inhibitor, was identified that exhibited favorable rat pharmacokinetic properties.
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Authors:
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The identification of a novel lead class for phosphodiesterase 2 inhibition by fragment-based drug design.,Forster AB, Abeywickrema P, Bunda J, Cox CD, Cabalu TD, Egbertson M, Fay J, Getty K, Hall D, Kornienko M, Lu J, Parthasarathy G, Reid J, Sharma S, Shipe WD, Smith SM, Soisson S, Stachel SJ, Su HP, Wang D, Berger R Bioorg Med Chem Lett. 2017 Dec 1;27(23):5167-5171. doi:, 10.1016/j.bmcl.2017.10.054. Epub 2017 Oct 23. PMID:29113762<ref>PMID:29113762</ref>
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Description:
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[Category: Unreleased Structures]]
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</div>
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<div class="pdbe-citations 6b98" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: 3',5'-cyclic-nucleotide phosphodiesterase]]
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[[Category: Lu, J]]
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[[Category: Hydrolase]]
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[[Category: Phosphodiesterase]]

Revision as of 07:48, 22 November 2017

PDE2 in complex with compound 1

6b98, resolution 1.97Å

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