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- W2914688009 abstract "In conventional “Venus Flytrap” mechanism, substrate‐binding proteins (SBPs) interconvert between the open and closed conformations. Upon ligand binding, SBPs form a tightly closed conformation with the ligand bound at the interface of two domains. This mechanism was later challenged by many type III SBPs, such as the vitamin B 12 ‐binding protein BtuF, in which the apo‐ and holo‐state proteins adopt very similar conformations. Here, we combined molecular dynamics simulation and Markov state model analysis to study the conformational dynamics of apo‐ and B 12 ‐bound BtuF. The results indicate that the crystal structures represent the only stable conformation of BtuF. Meanwhile, both apo‐ and holo‐BtuF undergo large‐scale interdomain motions with little energy cost. B 12 binding casts little restraints on the interdomain motions, suggesting that ligand binding affinity is enhanced by the remaining conformational entropy of holo‐BtuF. These results reveal a new paradigm of ligand recognition mechanism of SBPs. © 2019 Wiley Periodicals, Inc." @default.
- W2914688009 created "2019-02-21" @default.
- W2914688009 creator A5002073070 @default.
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- W2914688009 date "2019-02-12" @default.
- W2914688009 modified "2023-10-12" @default.
- W2914688009 title "An unconventional ligand‐binding mechanism of substrate‐binding proteins: MD simulation and Markov state model analysis of BtuF" @default.
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- W2914688009 doi "https://doi.org/10.1002/jcc.25798" @default.
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