Mechanisms underlying Src kinase inhibition and activation.

Abstract

<p>(A) Based on the molecular interactions observed through MD, TCM candidates 9HFG and aurantiamide (A; violet diamond) may inhibit Src kinase activation through different pathways. Aurantiamide binds directly to Lys295, competing with ATP for the binding site. 9HGF also binds to Lys295, but has additional binding with Asp404, which acts similarly to Mg²⁺ found in native Src kinase. (B) The bridging function of Mg²⁺ between Lys295 and Asp404 in native Src kinase.</p