6zaa: Difference between revisions

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OCA

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-'''Unreleased structure'''
-The entry 6zaa is ON HOLD
+==PI3K Delta in complex with methoxy(methylsulfamoyl)pyridinylN(methylpiperidinyl)dihydrobenzoxazinecarboxamide==
+<StructureSection load='6zaa' size='340' side='right'caption='[[6zaa]], [[Resolution|resolution]] 2.52&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6ZAA OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6ZAA FirstGlance]. <br>
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.52&#8491;</td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=QD2:4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{N}-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide'>QD2</scene></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=6zaa FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6zaa OCA], [https://pdbe.org/6zaa PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6zaa RCSB], [https://www.ebi.ac.uk/pdbsum/6zaa PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6zaa ProSAT]</span></td></tr>
+</table>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+A macrocyclization approach has been explored on a series of benzoxazine phosphoinositide 3-kinase delta inhibitors, resulting in compounds with improved potency, permeability, and in vivo clearance while maintaining good solubility. The thermodynamics of binding was explored via surface plasmon resonance, and the binding of lead macrocycle 19 was found to be almost exclusively entropically driven compared with progenitor 18, which demonstrated both enthalpic and entropic contributions. The pharmacokinetics of macrocycle 19 was also explored in vivo, where it showed reduced clearance when compared with the progenitor 18. This work adds to the growing body of evidence that macrocyclization could provide an alternative and complementary approach to the design of small-molecule inhibitors, with the potential to deliver differentiated properties.
-Authors:
+Design and Development of a Macrocyclic Series Targeting Phosphoinositide 3-Kinase delta.,Spencer JA, Baldwin IR, Barton N, Chung CW, Convery MA, Edwards CD, Jamieson C, Mallett DN, Rowedder JE, Rowland P, Thomas DA, Hardy CJ ACS Med Chem Lett. 2020 Jun 3;11(7):1386-1391. doi:, 10.1021/acsmedchemlett.0c00061. eCollection 2020 Jul 9. PMID:32676144<ref>PMID:32676144</ref>
-Description:
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-[[Category: Unreleased Structures]]
+</div>
+<div class="pdbe-citations 6zaa" style="background-color:#fffaf0;"></div>
+==See Also==
+*[[Phosphoinositide 3-kinase 3D structures|Phosphoinositide 3-kinase 3D structures]]
+== References ==
+<references/>
+__TOC__
+</StructureSection>
+[[Category: Large Structures]]
+[[Category: Convery MA]]
+[[Category: Hardy CJ]]
+[[Category: Rowland P]]
+[[Category: Spencer JA]]