4n1b

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{{STRUCTURE_4n1b| PDB=4n1b | SCENE= }}
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==STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid==
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===STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid===
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<StructureSection load='4n1b' size='340' side='right' caption='[[4n1b]], [[Resolution|resolution]] 2.55&Aring;' scene=''>
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{{ABSTRACT_PUBMED_24504667}}
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4n1b]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4N1B OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4N1B 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=2FS:(1S,2R)-2-{[(1S)-1-[(1-OXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)METHYL]-3,4-DIHYDROISOQUINOLIN-2(1H)-YL]CARBONYL}CYCLOHEXANECARBOXYLIC+ACID'>2FS</scene>, <scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4l7b|4l7b]], [[4l7c|4l7c]], [[4l7d|4l7d]]</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">KEAP1, INRF2, KIAA0132, KLHL19 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</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=4n1b FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4n1b OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4n1b RCSB], [http://www.ebi.ac.uk/pdbsum/4n1b PDBsum]</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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An X-ray crystal structure of Kelch-like ECH-associated protein (Keap1) co-crystallised with (1S,2R)-2-[(1S)-1-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-1,2,3,4-tetrah ydroisoquinolin-2-carbonyl]cyclohexane-1-carboxylic acid (compound (S,R,S)-1 a) was obtained. This X-ray crystal structure provides breakthrough experimental evidence for the true binding mode of the hit compound (S,R,S)-1 a, as the ligand orientation was found to differ from that of the initial docking model, which was available at the start of the project. Crystallographic elucidation of this binding mode helped to focus and drive the drug design process more effectively and efficiently.
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==About this Structure==
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Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.,Jnoff E, Albrecht C, Barker JJ, Barker O, Beaumont E, Bromidge S, Brookfield F, Brooks M, Bubert C, Ceska T, Corden V, Dawson G, Duclos S, Fryatt T, Genicot C, Jigorel E, Kwong J, Maghames R, Mushi I, Pike R, Sands ZA, Smith MA, Stimson CC, Courade JP ChemMedChem. 2014 Feb 6. doi: 10.1002/cmdc.201300525. PMID:24504667<ref>PMID:24504667</ref>
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[[4n1b]] is a 3 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4N1B OCA].
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==Reference==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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<ref group="xtra">PMID:024504667</ref><references group="xtra"/><references/>
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</div>
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==See Also==
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*[[Kelch-like ECH-associated protein 1|Kelch-like ECH-associated protein 1]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
[[Category: Human]]
[[Category: Human]]
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[[Category: Albrecht, C.]]
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[[Category: Albrecht, C]]
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[[Category: Barker, J.]]
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[[Category: Barker, J]]
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[[Category: Barker, O.]]
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[[Category: Barker, O]]
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[[Category: Beaumont, E.]]
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[[Category: Beaumont, E]]
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[[Category: Bromidge, S.]]
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[[Category: Bromidge, S]]
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[[Category: Brookfield, F.]]
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[[Category: Brookfield, F]]
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[[Category: Brooks, M.]]
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[[Category: Brooks, M]]
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[[Category: Courade, J P.]]
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[[Category: Courade, J P]]
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[[Category: Duclos, S.]]
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[[Category: Duclos, S]]
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[[Category: Fryatt, T.]]
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[[Category: Fryatt, T]]
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[[Category: Jnoff, E.]]
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[[Category: Jnoff, E]]
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[[Category: Kwong, J.]]
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[[Category: Kwong, J]]
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[[Category: Smith, M A.]]
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[[Category: Smith, M A]]
[[Category: Beta-propeller]]
[[Category: Beta-propeller]]
[[Category: Cytosol]]
[[Category: Cytosol]]

Revision as of 07:03, 15 February 2015

STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid

4n1b, resolution 2.55Å

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