4n1b: Difference between revisions

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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==
==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==
<StructureSection load='4n1b' size='340' side='right' caption='[[4n1b]], [[Resolution|resolution]] 2.55&Aring;' scene=''>
<StructureSection load='4n1b' size='340' side='right' caption='[[4n1b]], [[Resolution|resolution]] 2.55&Aring;' scene=''>
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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>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4l7b|4l7b]], [[4l7c|4l7c]], [[4l7d|4l7d]]</td></tr>
<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>
<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>
<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>
<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://pdbe.org/4n1b PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4n1b RCSB], [http://www.ebi.ac.uk/pdbsum/4n1b PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4n1b ProSAT]</span></td></tr>
</table>
</table>
<div style="background-color:#fffaf0;">
<div style="background-color:#fffaf0;">
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
</div>
<div class="pdbe-citations 4n1b" style="background-color:#fffaf0;"></div>


==See Also==
==See Also==
*[[Kelch-like ECH-associated protein 1|Kelch-like ECH-associated protein 1]]
*[[Kelch-like protein|Kelch-like protein]]
== References ==
== References ==
<references/>
<references/>

Revision as of 16:29, 19 April 2017

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 acidSTRUCTURE 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

Structural highlights

4n1b is a 3 chain structure with sequence from Human. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Ligands:,
Gene:KEAP1, INRF2, KIAA0132, KLHL19 (HUMAN)
Resources:FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Publication Abstract from PubMed

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.

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[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

See Also

References

  1. ↑ 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. Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex. ChemMedChem. 2014 Feb 6. doi: 10.1002/cmdc.201300525. PMID:24504667 doi:http://dx.doi.org/10.1002/cmdc.201300525

4n1b, resolution 2.55Å

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