Discovery of a cryptic pocket in the ai-predicted structure of ppm1d phosphatase explains the binding site and potency of its allosteric inhibitors

HIGHLIGHTS

• who: . et al. from the University of Washington, United States have published the paper: Discovery of a cryptic pocket in the AI-predicted structure of PPM1D phosphatase explains the binding site and potency of its allosteric inhibitors, in the Journal: (JOURNAL)
• what: The authors show that this can be mitigated by considering conformational heterogeneity using MSMs. By docking compounds to this pocket and using a structure-based pKi predictor, the authors demonstrate that aggregating pKi predictions across a MSM is superior at ranking compounds than using docking scores or using the single predicted AlphaFold structure . . .
  

   

  

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