Binding Pockets in Proteins Induced by Mechanical Stress | Zendy

Matteo Tiberti | Zendy; BobDan Lechner | Zendy; Arianna Fornili | Zendy

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Binding Pockets in Proteins Induced by Mechanical Stress

Author(s) -

Matteo Tiberti,

BobDan Lechner,

Arianna Fornili

Publication year - 2018

Publication title -

journal of chemical theory and computation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.001

H-Index - 185

eISSN - 1549-9626

pISSN - 1549-9618

DOI - 10.1021/acs.jctc.8b00755

Subject(s) - druggability , mechanism (biology) , molecular dynamics , stress (linguistics) , biophysics , nanotechnology , chemistry , computational biology , materials science , biology , physics , biochemistry , computational chemistry , linguistics , philosophy , quantum mechanics , gene

We report the first observation of a pocket that opens as a result of a mechanical force applied to an Ig-like domain from the cardiac muscle. This previously unseen mechanism of pocket formation is revealed by molecular dynamics simulations under force. Preliminary investigations show that this "mechano-pocket" is potentially druggable and could be found in other domains from the same fold family, suggesting the existence of a general mechanism of pocket formation under mechanical stress.

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