Fig. 7. Analysis of high-resolution inhibitor structures.

a Comparison of ICEC0942 bound to CDK7 (this work) and CDK2 (PDB ID 5JQ5)¹⁶. The conformation of the benzylamine group and the placement of the inhibitor core differ between the two structures. The displacement distance of the most distal carbon atom of the phenyl ring in the benzylamine substituent is indicated. b Comparison of BS-194 bound to CDK7 (this work) and CDK2 (PDB ID 3NS9)³¹. c Comparison of ICEC0943 bound to CDK7 (this work) and CDK2 (PDB ID 5JQ8)¹⁶. d Comparison of dinaciclib bound to CDK7 (this work) and CDK2 (PDB ID 4KD1)³⁹. For clarity, only one conformer for the CDK7-bound compounds is shown in (b–d). e Superposition of ICEC0942, BS-181, ICEC0943, dinaciclib, and the ring-up ICEC0880 conformer, all bound to CDK7. f Superposition of ICEC0942, BS-194, ICEC0943, and dinaciclib, all bound to CDK2, with BS-194 and the ring-down conformer of ICEC0880 bound to CDK7. The flipping ring system is indicated with an arrow.