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Discovery of a Cryptic Pocket in the AI-predicted Structure of PPM1D Phosphatase Explains the Binding Site and Potency of Its Allosteric Inhibitors

Artur Meller,Saulo De Oliveira,Aram Davtyan,Tigran Abramyan,Gregory R. Bowman,Henry van den Bedem

FRONTIERS IN MOLECULAR BIOSCIENCES（2023）

Cited 8|Views36
Key words
allosteric inhibition,cryptic site,molecular dynamics simulation,markov state models,deep learning,virtual high throughput screening (vHTS)
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