Fig. 1: Structure and specificity of soquelitinib. | npj Drug Discovery

Fig. 1: Structure and specificity of soquelitinib.

From: Synthesis and characterization of soquelitinib a selective ITK inhibitor that modulates tumor immunity

Fig. 1

a Chemical structure of soquelitinib. b Eleven kinases with a cysteine located comparably to the cysteine at amino acid 442 of ITK were studied. The specificity of soquelitinib binding is compared to the specificity of ibrutinib binding. c Model (Molecular operating environment software platform, Chemical Computing Group, Montreal, Canada) (MOE) of Soquelitinib covalently bound to ITK. Molecular modeling predicts that the aminothiazole scaffold makes two hydrogen bonds to Met438 of the hinge residues of the ATP binding pocket. The 2-methyl makes a hydrophobic interaction with Phe435 and the methyldiazepane linker presents the acrylamide in a position accessible for covalent bond formation with Cys442.

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