2xx8
From Proteopedia
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(New page: '''Unreleased structure''' The entry 2xx8 is ON HOLD Authors: Ward, S.E., Harries, M., Aldegheri, L., Austin, N.E., Ballantine, S., Ballini, E., Bradley, D.M., Bax, B.D., Clarke, B.P., ...) |
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| - | '''Unreleased structure''' | ||
| - | + | ==Crystal structure of N,N-dimethyl-4-(3-(trifluoromethyl)-4,5,6,7- tetrahydro-1H-indazol-1-yl)benzamide in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution.== | |
| + | <StructureSection load='2xx8' size='340' side='right'caption='[[2xx8]], [[Resolution|resolution]] 1.55Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[2xx8]] 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=2XX8 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2XX8 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]] 1.55Å</td></tr> | ||
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=1NE:N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE'>1NE</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> | ||
| + | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=2xx8 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2xx8 OCA], [https://pdbe.org/2xx8 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2xx8 RCSB], [https://www.ebi.ac.uk/pdbsum/2xx8 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2xx8 ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | 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. | ||
| - | + | 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> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| + | </div> | ||
| + | <div class="pdbe-citations 2xx8" style="background-color:#fffaf0;"></div> | ||
| - | + | ==See Also== | |
| + | *[[Glutamate receptor 3D structures|Glutamate receptor 3D structures]] | ||
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Large Structures]] | ||
| + | [[Category: Rattus norvegicus]] | ||
| + | [[Category: Aldegheri L]] | ||
| + | [[Category: Austin NE]] | ||
| + | [[Category: Ballantine S]] | ||
| + | [[Category: Ballini E]] | ||
| + | [[Category: Bax BD]] | ||
| + | [[Category: Bradley DM]] | ||
| + | [[Category: Clarke BP]] | ||
| + | [[Category: DalNegro G]] | ||
| + | [[Category: Harries M]] | ||
| + | [[Category: Harris AJ]] | ||
| + | [[Category: Harrison SA]] | ||
| + | [[Category: Melarange RA]] | ||
| + | [[Category: Mookherjee C]] | ||
| + | [[Category: Mosley J]] | ||
| + | [[Category: Oliosi B]] | ||
| + | [[Category: Smith KJ]] | ||
| + | [[Category: Thewlis KM]] | ||
| + | [[Category: Ward SE]] | ||
| + | [[Category: Woollard PM]] | ||
| + | [[Category: Yusaf SP]] | ||
Current revision
Crystal structure of N,N-dimethyl-4-(3-(trifluoromethyl)-4,5,6,7- tetrahydro-1H-indazol-1-yl)benzamide in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution.
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Categories: Large Structures | Rattus norvegicus | Aldegheri L | Austin NE | Ballantine S | Ballini E | Bax BD | Bradley DM | Clarke BP | DalNegro G | Harries M | Harris AJ | Harrison SA | Melarange RA | Mookherjee C | Mosley J | Oliosi B | Smith KJ | Thewlis KM | Ward SE | Woollard PM | Yusaf SP
