Fig. 1: Design of a dual-site molecular glue strategy based on an additional allosteric stabilization region. | Nature Communications

Fig. 1: Design of a dual-site molecular glue strategy based on an additional allosteric stabilization region.

From: Dual-site molecular glues for enhancing protein-protein interactions of the CDK12-DDB1 complex

Fig. 1

a Scheme for structure preparation and simulation process for MD. b Pocket prediction of SR-4835 binding site (magentas) and the emerged outer pocket (green) in the DDB1-CDK12 binding interface. c Illustration of residue communication paths starting from DDB1-Pro951. d Derivation direction for dual-site molecular glues. a–d DDB1 is shown in orange, CDK12 in blue and cyclin K in green. d SR-4835 is shown in yellow and distance in silver dashed line.

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