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5KHM

The first BET bromodomain of BRD4 bound to compound 13 in a bivalent manner

Summary for 5KHM
Entry DOI10.2210/pdb5khm/pdb
DescriptorBromodomain-containing protein 4, (3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one, GLYCEROL, ... (4 entities in total)
Functional Keywordsbromodomain, transcription factor
Biological sourceHomo sapiens (Human)
Cellular locationNucleus: O60885
Total number of polymer chains2
Total formula weight30954.62
Authors
Patel, J. (deposition date: 2016-06-15, release date: 2016-09-21, Last modification date: 2023-09-27)
Primary citationBradbury, R.H.,Callis, R.,Carr, G.R.,Chen, H.,Clark, E.,Feron, L.,Glossop, S.,Graham, M.A.,Hattersley, M.,Jones, C.,Lamont, S.G.,Ouvry, G.,Patel, A.,Patel, J.,Rabow, A.A.,Roberts, C.A.,Stokes, S.,Stratton, N.,Walker, G.E.,Ward, L.,Whalley, D.,Whittaker, D.,Wrigley, G.,Waring, M.J.
Optimization of a Series of Bivalent Triazolopyridazine Based Bromodomain and Extraterminal Inhibitors: The Discovery of (3R)-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one (AZD5153).
J.Med.Chem., 59:7801-7817, 2016
Cited by
PubMed: 27528113
DOI: 10.1021/acs.jmedchem.6b00070
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.48 Å)
Structure validation

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