3ws8: Difference between revisions

Line 1:

'''~~Unreleased~~ structure'''

==Crystal structure of PDE10A in complex with a benzimidazole inhibitor==

== Structural highlights ==

<table><tr><td colspan='2'>[[3ws8]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3WS8 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3WS8 FirstGlance]. <br>

</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=X4C:8-METHYL-6-[2-(5-METHYL-1-PHENYL-1H-BENZIMIDAZOL-2-YL)ETHYL]IMIDAZO[1,5-A]PYRIMIDINE'>X4C</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene><br>

<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3ws9|3ws9]]</td></tr>

<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3ws8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ws8 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3ws8 RCSB], [http://www.ebi.ac.uk/pdbsum/3ws8 PDBsum]</span></td></tr>

<table>

== Publication Abstract from PubMed ==

In this study, we report the identification of potent benzimidazoles as PDE10A inhibitors. We first identified imidazopyridine 1 as a high-throughput screening hit compound from an in-house library. Next, optimization of the imidazopyridine moiety to improve inhibitory activity gave imidazopyridinone 10b. Following further structure-activity relationship development by reducing lipophilicity and introducing substituents, we acquired 35, which exhibited both improved metabolic stability and reduced CYP3A4 time-dependent inhibition.

~~The entry 3ws8 is ON HOLD~~

Novel benzimidazole derivatives as phosphodiesterase 10A (PDE10A) inhibitors with improved metabolic stability.,Chino A, Masuda N, Amano Y, Honbou K, Mihara T, Yamazaki M, Tomishima M Bioorg Med Chem. 2014 Jul 1;22(13):3515-26. doi: 10.1016/j.bmc.2014.04.023. Epub , 2014 Apr 20. PMID:24837154<ref>PMID:24837154</ref>

~~Authors~~: Amano, Y., Honbou, K.

From MEDLINEÂ®/PubMedÂ®, a database of the U.S. National Library of Medicine.<br>

</div>

~~Description~~: ~~Crystal structure of PDE10A in complex with a benzimidazole inhibitor~~

== References ==

__TOC__

</StructureSection>

[[Category: Amano, Y.]]

[[Category: Honbou, K.]]

[[Category: Hydrolase-hydrolase inhibitor complex]]

[[Category: Phosphodiesterase]]

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@@ Line 1: / Line 1: @@
-'''Unreleased structure'''
+==Crystal structure of PDE10A in complex with a benzimidazole inhibitor==
+<StructureSection load='3ws8' size='340' side='right' caption='[[3ws8]], [[Resolution|resolution]] 2.60&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[3ws8]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3WS8 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3WS8 FirstGlance]. <br>
+</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=X4C:8-METHYL-6-[2-(5-METHYL-1-PHENYL-1H-BENZIMIDAZOL-2-YL)ETHYL]IMIDAZO[1,5-A]PYRIMIDINE'>X4C</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene><br>
+<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3ws9|3ws9]]</td></tr>
+<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3ws8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ws8 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3ws8 RCSB], [http://www.ebi.ac.uk/pdbsum/3ws8 PDBsum]</span></td></tr>
+<table>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+In this study, we report the identification of potent benzimidazoles as PDE10A inhibitors. We first identified imidazopyridine 1 as a high-throughput screening hit compound from an in-house library. Next, optimization of the imidazopyridine moiety to improve inhibitory activity gave imidazopyridinone 10b. Following further structure-activity relationship development by reducing lipophilicity and introducing substituents, we acquired 35, which exhibited both improved metabolic stability and reduced CYP3A4 time-dependent inhibition.
-The entry 3ws8 is ON HOLD
+Novel benzimidazole derivatives as phosphodiesterase 10A (PDE10A) inhibitors with improved metabolic stability.,Chino A, Masuda N, Amano Y, Honbou K, Mihara T, Yamazaki M, Tomishima M Bioorg Med Chem. 2014 Jul 1;22(13):3515-26. doi: 10.1016/j.bmc.2014.04.023. Epub , 2014 Apr 20. PMID:24837154<ref>PMID:24837154</ref>
-Authors: Amano, Y., Honbou, K.
+From MEDLINEÂ®/PubMedÂ®, a database of the U.S. National Library of Medicine.<br>
+</div>
-Description: Crystal structure of PDE10A in complex with a benzimidazole inhibitor
+== References ==
+<references/>
+__TOC__
+</StructureSection>
+[[Category: Amano, Y.]]
+[[Category: Honbou, K.]]
+[[Category: Hydrolase-hydrolase inhibitor complex]]
+[[Category: Phosphodiesterase]]