Fig. 7: Molecular dynamics simulations for ternary complexes of BTK-PROTAC-CRBN. | Nature Communications

Fig. 7: Molecular dynamics simulations for ternary complexes of BTK-PROTAC-CRBN.

From: Enhancing intracellular accumulation and target engagement of PROTACs with reversible covalent chemistry

Fig. 7

RNC-1 mediated complex shows a larger structural fluctuation compared with the other two ligands, reflected by a Root Mean Square Fluctuation (RMSF) per residue and b Root Mean Square Deviation (RMSD) calculated from the simulations of the {BTK-PROTAC-CRBN} ternary complexes. c Predicted most stable conformation of {BTK-RC-1-CRBN} ternary complex. Red dashes indicate the hydrogen bonds formed among the ligand, proteins, or waters. Light green cartoons are BTK and cyan cartoons are E3 ligase. Magenta stick ball models represent RC-1.

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