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 DOI | 10.2210/pdb6vuf/pdb |
Descriptor | Bromodomain-containing protein 4, 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide (3 entities in total) |
Functional Keywords | brd4 bd1, bromodomain, nmp, protein binding |
Biological source | Homo sapiens (Human) |
Total number of polymer chains | 2 |
Total formula weight | 30529.13 |
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 citation | Hilton-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: 32120339DOI: 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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