2xxh

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[[Image:2xxh.png|left|200px]]
 
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==Crystal structure of 1-(4-(2-oxo-2-(1-pyrrolidinyl)ethyl)phenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 1.5A resolution.==
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The line below this paragraph, containing "STRUCTURE_2xxh", creates the "Structure Box" on the page.
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<StructureSection load='2xxh' size='340' side='right'caption='[[2xxh]], [[Resolution|resolution]] 1.50&Aring;' scene=''>
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== Structural highlights ==
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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<table><tr><td colspan='2'>[[2xxh]] is a 3 chain structure with sequence from [https://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2XXH OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2XXH FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.5&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=1NG:1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-(+TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE'>1NG</scene>, <scene name='pdbligand=GLU:GLUTAMIC+ACID'>GLU</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
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{{STRUCTURE_2xxh| PDB=2xxh | SCENE= }}
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=2xxh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2xxh OCA], [https://pdbe.org/2xxh PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2xxh RCSB], [https://www.ebi.ac.uk/pdbsum/2xxh PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2xxh ProSAT]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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A novel series of AMPAR positive modulators is described that were identified by high throughput screening. The molecules of the series have been optimized from a high quality starting point hit to afford excellent developability, tolerability, and efficacy profiles, leading to identification of a clinical candidate. Unusually for an ion channel target, this optimization was integrated with regular generation of ligand-bound crystal structures and uncovered a novel chemotype with a unique and highly conserved mode of interaction via a trifluoromethyl group.
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===CRYSTAL STRUCTURE OF 1-(4-(2-OXO-2-(1-PYRROLIDINYL)ETHYL)PHENYL)-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE IN COMPLEX WITH THE LIGAND BINDING DOMAIN OF THE RAT GLUA2 RECEPTOR AND GLUTAMATE AT 1.5A RESOLUTION.===
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Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of AMPA Receptor Positive Allosteric Modulators.,Ward SE, Harries M, Aldegheri L, Austin NE, Ballantine S, Ballini E, Bradley DM, Bax BD, Clarke BP, Harris AJ, Harrison SA, Melarange RA, Mookherjee C, Mosley J, Dal Negro G, Oliosi B, Smith KJ, Thewlis KM, Woollard PM, Yusaf SP J Med Chem. 2010 Dec 3. PMID:21128618<ref>PMID:21128618</ref>
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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 class="pdbe-citations 2xxh" style="background-color:#fffaf0;"></div>
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(as it appears on PubMed at http://www.pubmed.gov), where 21128618 is the PubMed ID number.
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{{ABSTRACT_PUBMED_21128618}}
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==About this Structure==
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[[2xxh]] is a 3 chain structure of [[Ionotropic Glutamate Receptors]] 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=2XXH OCA].
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==See Also==
==See Also==
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*[[Ionotropic Glutamate Receptors]]
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*[[Glutamate receptor 3D structures|Glutamate receptor 3D structures]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:021128618</ref><references group="xtra"/>
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__TOC__
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</StructureSection>
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[[Category: Large Structures]]
[[Category: Rattus norvegicus]]
[[Category: Rattus norvegicus]]
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[[Category: Aldegheri, L.]]
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[[Category: Aldegheri L]]
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[[Category: Austin, N E.]]
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[[Category: Austin NE]]
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[[Category: Ballantine, S.]]
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[[Category: Ballantine S]]
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[[Category: Ballini, E.]]
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[[Category: Ballini E]]
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[[Category: Bax, B D.]]
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[[Category: Bax BD]]
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[[Category: Bradley, D M.]]
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[[Category: Bradley DM]]
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[[Category: Clarke, B P.]]
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[[Category: Clarke BP]]
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[[Category: Dalnegro, G.]]
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[[Category: DalNegro G]]
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[[Category: Harries, M.]]
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[[Category: Harries M]]
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[[Category: Harris, A J.]]
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[[Category: Harris AJ]]
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[[Category: Harrison, S A.]]
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[[Category: Harrison SA]]
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[[Category: Melarange, R A.]]
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[[Category: Melarange RA]]
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[[Category: Mookherjee, C.]]
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[[Category: Mookherjee C]]
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[[Category: Mosley, J.]]
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[[Category: Mosley J]]
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[[Category: Oliosi, B.]]
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[[Category: Oliosi B]]
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[[Category: Smith, K J.]]
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[[Category: Smith KJ]]
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[[Category: Thewlis, K M.]]
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[[Category: Thewlis KM]]
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[[Category: Ward, S E.]]
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[[Category: Ward SE]]
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[[Category: Woollard, P M.]]
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[[Category: Woollard PM]]
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[[Category: Yusaf, S P.]]
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[[Category: Yusaf SP]]
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[[Category: Ampa receptor ligand-binding core]]
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[[Category: Ion channel]]
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[[Category: Transport protein]]
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Current revision

Crystal structure of 1-(4-(2-oxo-2-(1-pyrrolidinyl)ethyl)phenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 1.5A resolution.

PDB ID 2xxh

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