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5LJ0

Crystal structure of human ATAD2 bromodomain in complex with 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one

Summary for 5LJ0
Entry DOI10.2210/pdb5lj0/pdb
DescriptorATPase family AAA domain-containing protein 2, 1,2-ETHANEDIOL, 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one, ... (5 entities in total)
Functional Keywordsinhibitor, atad2, bromodomain, epigenetics, atpase family aaa domain-containing protein 2, transcription
Biological sourceHomo sapiens (Human)
Cellular locationNucleus : Q6PL18
Total number of polymer chains1
Total formula weight16325.45
Authors
Chung, C. (deposition date: 2016-07-17, release date: 2016-08-31, Last modification date: 2024-05-08)
Primary citationBamborough, P.,Chung, C.W.,Demont, E.H.,Furze, R.C.,Bannister, A.J.,Che, K.H.,Diallo, H.,Douault, C.,Grandi, P.,Kouzarides, T.,Michon, A.M.,Mitchell, D.J.,Prinjha, R.K.,Rau, C.,Robson, S.,Sheppard, R.J.,Upton, R.,Watson, R.J.
A Chemical Probe for the ATAD2 Bromodomain.
Angew.Chem.Int.Ed.Engl., 55:11382-11386, 2016
Cited by
PubMed Abstract: ATAD2 is a cancer-associated protein whose bromodomain has been described as among the least druggable of that target class. Starting from a potent lead, permeability and selectivity were improved through a dual approach: 1) using CF2 as a sulfone bio-isostere to exploit the unique properties of fluorine, and 2) using 1,3-interactions to control the conformation of a piperidine ring. This resulted in the first reported low-nanomolar, selective and cell permeable chemical probe for ATAD2.
PubMed: 27530368
DOI: 10.1002/anie.201603928
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.82 Å)
Structure validation

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