Published in
Royal Society of Chemistry, Chemical Science, 1(12), p. 464-476, 2021
DOI: 10.1039/d0sc05131d
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Discovery of cryptic allosteric sites using reversed allosteric communication by a combined computational and experimental strategy
Journal article published in 2021 by
Duan Ni 
,
Jiacheng Wei ,
Xinheng He ,
Ashfaq Ur Rehman,
Xinyi Li,
Yuran Qiu,
Jun Pu,
Shaoyong Lu ,
Jian Zhang
,
Jiacheng Wei ,
Xinheng He ,
Ashfaq Ur Rehman,
Xinyi Li,
Yuran Qiu,
Jun Pu,
Shaoyong Lu ,
Jian Zhang
This paper is made freely available by the publisher.
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Abstract
Using reversed allosteric communication, we performed MD simulations, MSMs, and mutagenesis experiments, to discover allosteric sites. It reproduced the known allosteric site for MDL-801 on Sirt6 and uncovered a novel cryptic allosteric Pocket X.