Discovery of cryptic allosteric sites using reversed allosteric communication by a combined computational and experimental strategy-Reference-Cited by-同舟云学术

Discovery of cryptic allosteric sites using reversed allosteric communication by a combined computational and experimental strategy

Published:2021 Issue:1 Volume:12 Page:464-476
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Ni Duan¹²³⁴⁵^ORCID,Wei Jiacheng¹²³⁴⁵^ORCID,He Xinheng¹²³⁴⁵^ORCID,Rehman Ashfaq Ur¹²³⁴⁵,Li Xinyi¹²³⁴⁵,Qiu Yuran¹²³⁴⁵,Pu Jun⁶⁷³⁴⁸,Lu Shaoyong¹²³⁴⁵^ORCID,Zhang Jian¹²³⁴⁵^ORCID

Affiliation:

1. Department of Pathophysiology

2. Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of Education

3. Shanghai Jiao Tong University

4. School of Medicine

5. Shanghai 200025

6. Department of Cardiology

7. Renji Hospital

8. Shanghai 200120

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.

Funder

National Natural Science Foundation of China

Shanghai Municipal Education Commission

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/SC/D0SC05131D

Reference83 articles.

1. Allosteric Methods and Their Applications: Facilitating the Discovery of Allosteric Drugs and the Investigation of Allosteric Mechanisms

2. Allosteric Modulator Discovery: From Serendipity to Structure-Based Design