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Conformational Selection versus Induced Fit in Kinases: The Case of PI3K‐γ
Author(s) -
D'Abramo Marco,
Rabal Obdulia,
Oyarzabal Julen,
Gervasio Francesco Luigi
Publication year - 2012
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201103264
Subject(s) - limiting , selection (genetic algorithm) , mechanism (biology) , computational biology , kinase , computer science , molecular dynamics , chemistry , information retrieval , biology , biochemistry , artificial intelligence , computational chemistry , philosophy , engineering , epistemology , mechanical engineering
Kinase binding : The mechanism of molecular recognition in the pharmacologically relevant phosphoinositide 3‐kinase PI3K‐γ has been investigated. The analysis of molecular dynamics simulations, free energy calculations, and docking interactions suggests that a combination of two proposed limiting mechanisms, conformational selection and induced fit, may best explain binding events between the ligand and its target.