Fig. 1
From: Differential effects, on oncogenic pathway signalling, by derivatives of the HNF4 α inhibitor BI6015
Binding modes and synthesis of BI6015 derivates. a The proposed binding modes of BI6015-ortho (3a), BI6015-meta (3b), and BI6015-para (3c) forms in the binding pocket of human HNF4α (PDB code 3FS1), with key amino acid residues shown. Hydrogen bonds are denoted as black dotted lines. (1) Each part of the ligand-binding pocket for the ortho-nitro-substituted BI6015 3a is represented as a lipophilic potential surface. (2) Each part of the ligand-binding pocket for the meta-nitro-substituted 3b is represented as a lipophilic potential surface. (3) Each part of the HNF4α ligand-binding pocket for para-nitro-substituted 3c is represented as a lipophilic potential surface. (4) The binding site for para-nitro-substituted 3c, as an HNF4α ligand, is in ribbon cartoon. Amino acid residues interacting via hydrogen bonds are labeled. b Reagents and conditions: (a) (i) HCl, H2O, NaNO2, (ii) SOCl2, H2O, CuCl; (b) 2-methyl-1H-benzo[d]imidazole, CH3CN
