3qpo
From Proteopedia
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| - | [[ | + | ==Structure of PDE10-inhibitor complex== |
| + | <StructureSection load='3qpo' size='340' side='right' caption='[[3qpo]], [[Resolution|resolution]] 1.80Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[3qpo]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QPO OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3QPO FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=PFR:7-METHOXY-4-[(3S)-3-PHENYLPIPERIDIN-1-YL]-6-[2-(PYRIDIN-2-YL)ETHOXY]QUINAZOLINE'>PFR</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr> | ||
| + | <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[2o8h|2o8h]], [[2ovv|2ovv]], [[2ovy|2ovy]], [[3qpn|3qpn]], [[3qpp|3qpp]]</td></tr> | ||
| + | <tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">Pde10a ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10116 Rattus norvegicus])</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=3qpo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qpo OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3qpo RCSB], [http://www.ebi.ac.uk/pdbsum/3qpo PDBsum]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Utilizing structure-based virtual library design and scoring, a novel chimeric series of phosphodiesterase 10A (PDE10A) inhibitors was discovered by synergizing binding site interactions and ADME properties of two chemotypes. Virtual libraries were docked and scored for potential binding ability, followed by visual inspection to prioritize analogs for parallel and directed synthesis. The process yielded highly potent and selective compounds such as 16. New X-ray cocrystal structures enabled rational design of substituents that resulted in the successful optimization of physical properties to produce in vivo activity and to modulate microsomal clearance and permeability. | ||
| - | + | Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia.,Helal CJ, Kang Z, Hou X, Pandit J, Chappie TA, Humphrey JM, Marr ES, Fennell KF, Chenard LK, Fox C, Schmidt CJ, Williams RD, Chapin DS, Siuciak J, Lebel L, Menniti F, Cianfrogna J, Fonseca KR, Nelson FR, O'Connor R, Macdougall M, McDowell L, Liras S J Med Chem. 2011 Jun 8. PMID:21650160<ref>PMID:21650160</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | + | </div> | |
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==See Also== | ==See Also== | ||
*[[Phosphodiesterase|Phosphodiesterase]] | *[[Phosphodiesterase|Phosphodiesterase]] | ||
| - | + | == References == | |
| - | == | + | <references/> |
| - | < | + | __TOC__ |
| + | </StructureSection> | ||
[[Category: Rattus norvegicus]] | [[Category: Rattus norvegicus]] | ||
| - | [[Category: Marr, E S | + | [[Category: Marr, E S]] |
| - | [[Category: Pandit, J | + | [[Category: Pandit, J]] |
[[Category: Hydrolase-hydrolase inhibitor complex]] | [[Category: Hydrolase-hydrolase inhibitor complex]] | ||
[[Category: Phosphodiesterase inhibitor]] | [[Category: Phosphodiesterase inhibitor]] | ||
[[Category: Structure-based drug design]] | [[Category: Structure-based drug design]] | ||
Revision as of 12:53, 9 December 2014
Structure of PDE10-inhibitor complex
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