Molecular simulation reveals spontaneous allosteric binding of BMS-357075 to human cyclin-dependent kinase 20.
Cyclin-dependent kinase 20 (CDK20) is a promising oncology target, but the lack of high-resolution complex structures limits drug development. Here, we investigated the spontaneous association of BMS-357075 with CDK20 using microsecond-scale unbiased molecular dynamics simulations, including an extended 2.0-μs trajecto...