4N1B

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

Summary for 4N1B

• Entry DOI: 10.2210/pdb4n1b/pdb
• Related: 4L7B 4L7C 4L7D
• Descriptor: Kelch-like ECH-associated protein 1, (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, ... (4 entities in total)
• Functional Keywords: replacement soaking, stress sensor, small molecular binding, kelch domain, kelch repeat motif, beta-propeller, nrf2, protein-small molecule complex, cytosol, transcription-inhibitor complex, transcription/inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm: Q14145
• Total number of polymer chains: 3
• Total formula weight: 100445.03

Authors

Smith, M.A.,Duclos, S.,Beaumont, E.,Kwong, J.,Brooks, M.,Barker, J.,Jnoff, E.,Brookfield, F.,Courade, J.P.,Barker, O.,Fryatt, T.,Albrecht, C.,Bromidge, S. (deposition date: 2013-10-03, release date: 2014-02-19, Last modification date: 2017-11-15)

• Primary citation: Jnoff, E.,Albrecht, C.,Barker, J.J.,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, Z.A.,Smith, M.A.,Stimson, C.C.,Courade, J.P.; Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.; Chemmedchem, 9:699-705, 2014; PubMed: 24504667; DOI: 10.1002/cmdc.201300525

Experimental method

X-RAY DIFFRACTION (2.55 Å)