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6VUF

Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7h (4-(1-methyl-5-oxopyrrolidin-3-yl)-N-propylbenzenesulfonamide)

Summary for 6VUF
Entry DOI10.2210/pdb6vuf/pdb
DescriptorBromodomain-containing protein 4, 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide (3 entities in total)
Functional Keywordsbrd4 bd1, bromodomain, nmp, protein binding
Biological sourceHomo sapiens (Human)
Total number of polymer chains2
Total formula weight30529.13
Authors
Ilyichova, O.V.,Scanlon, M.J.,Thompson, P.E. (deposition date: 2020-02-15, release date: 2020-02-26, Last modification date: 2023-10-11)
Primary citationHilton-Proctor, J.P.,Ilyichova, O.,Zheng, Z.,Jennings, I.G.,Johnstone, R.W.,Shortt, J.,Mountford, S.J.,Scanlon, M.J.,Thompson, P.E.
Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191:112120-112120, 2020
Cited by
PubMed Abstract: N-Methylpyrrolidone is one of several chemotypes that have been described as a mimetic of acetyl-lysine in the development of bromodomain inhibitors. In this paper, we describe the synthesis of a 4-phenyl substituted analogue - 1-methyl-4-phenylpyrrolidin-2-one - and the use of aryl substitution reactions as a divergent route for derivatives. Ultimately, this has led to structurally complex, chiral compounds with progressively improved affinity as inhibitors of bromodomain-containing protein 4.
PubMed: 32120339
DOI: 10.1016/j.ejmech.2020.112120
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.59 Å)
Structure validation

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