Structural interaction of Abemaciclib and CDK6

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Cyclin-dependent kinase 6 (CDK6) partners with cyclin D1 to govern cell cycle progression. This makes CDK6 an ideal target for cancer treatment, but most drugs designed to target it have proven clinically insignificant due to high cytotoxicity or low potency. Since CDK is abundant and plays a crucial role, it's vital to create a highly specific drug that targets a particular subfamily of CKD. Abeaciclib represents the latest generation (third generation) of inhibitors for cyclin-dependent kinase 6. Unlike first- and second-generation drugs, abemaciclib exhibits high specificity towards CDK4/6 and moderate potency. This model illustrates the contact area between abemaciclib and CDK6, highlighting specific residues of CDK6 (His100, Asp104, Thr104) that contribute to its selective affinity and abemaciclib's molecular properties. One residue, Lys43, is worth considering as it potentially balances selectivity and drug potency.