4x7k

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'''Unreleased structure'''
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==Co-crystal Structure of PERK bound to 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor==
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<StructureSection load='4x7k' size='340' side='right' caption='[[4x7k]], [[Resolution|resolution]] 1.80&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4x7k]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4X7K OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4X7K 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=3Z3:4-{2-AMINO-3-[5-FLUORO-2-(METHYLAMINO)QUINAZOLIN-6-YL]-4-METHYLBENZOYL}-1-METHYL-2,5-DIPHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-ONE'>3Z3</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=TLA:L(+)-TARTARIC+ACID'>TLA</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4x7j|4x7j]], [[4x7h|4x7h]], [[4x7l|4x7l]], [[4x7n|4x7n]], [[4x7o|4x7o]]</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/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] </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=4x7k FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4x7k OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4x7k RCSB], [http://www.ebi.ac.uk/pdbsum/4x7k PDBsum]</span></td></tr>
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</table>
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== Disease ==
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[[http://www.uniprot.org/uniprot/E2AK3_HUMAN E2AK3_HUMAN]] Wolcott-Rallison syndrome. The disease is caused by mutations affecting the gene represented in this entry.<ref>PMID:10932183</ref>
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== Function ==
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[[http://www.uniprot.org/uniprot/E2AK3_HUMAN E2AK3_HUMAN]] Phosphorylates the alpha subunit of eukaryotic translation-initiation factor 2 (EIF2), leading to its inactivation and thus to a rapid reduction of translational initiation and repression of global protein synthesis. Serves as a critical effector of unfolded protein response (UPR)-induced G1 growth arrest due to the loss of cyclin-D1 (CCND1) (By similarity).
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The structure-based design and optimization of a novel series of selective PERK inhibitors are described resulting in the identification of 44 as a potent, highly selective, and orally active tool compound suitable for PERK pathway biology exploration both in vitro and in vivo.
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The entry 4x7k is ON HOLD until Paper Publication
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Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).,Smith AL, Andrews KL, Beckmann H, Bellon SF, Beltran PJ, Booker S, Chen H, Chung YA, D'Angelo ND, Dao J, Dellamaggiore KR, Jaeckel P, Kendall R, Labitzke K, Long AM, Materna-Reichelt S, Mitchell P, Norman MH, Powers D, Rose M, Shaffer PL, Wu MM, Lipford JR J Med Chem. 2015 Jan 14. PMID:25587754<ref>PMID:25587754</ref>
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Authors: Shaffer, P.L., Long, A.M., Chen, H.
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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Description:
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== References ==
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[[Category: Unreleased Structures]]
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<references/>
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[[Category: Long, A.M]]
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__TOC__
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</StructureSection>
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[[Category: Non-specific serine/threonine protein kinase]]
[[Category: Chen, H]]
[[Category: Chen, H]]
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[[Category: Shaffer, P.L]]
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[[Category: Long, A M]]
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[[Category: Shaffer, P L]]
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[[Category: Catalytic domain]]
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[[Category: Complex]]
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[[Category: Transferase-transferase inhibitor]]

Revision as of 16:37, 28 January 2015

Co-crystal Structure of PERK bound to 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor

4x7k, resolution 1.80Å

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