Cryptic-site binding mechanism of medium-sized Bcl-xL inhibiting compounds elucidated by McMD-based dynamic docking simulations

We have performed multicanonical molecular dynamics (McMD) based dynamic docking simulations to study and compare the binding mechanism between two medium-sized inhibitors (ABT-737 and WEHI-539) that bind to the cryptic site of Bcl-xL, by exhaustively sampling the conformational and configurational...

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Veröffentlicht in:Sci Rep
Hauptverfasser: Bekker, Gert-Jan, Fukuda, Ikuo, Higo, Junichi, Fukunishi, Yoshifumi, Kamiya, Narutoshi
Format: Artigo
Sprache:Inglês
Veröffentlicht: Nature Publishing Group UK 2021
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Article
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7930018/
https://ncbi.nlm.nih.gov/pubmed/33658550
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-021-84488-z
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