Studying the Effects of ACE2 Mutations on the Stability, Dynamics, and Dissociation Process of SARS-CoV-2 S1/hACE2 Complexes

被引：16

作者：

Hadi-Alijanvand, Hamid ^{[1
]}

Rouhani, Maryam ^{[1
]}

机构：

[1] Inst Adv Studies Basic Sci IASBS, Dept Biol Sci, Zanjan 4513766731, Iran

来源：

JOURNAL OF PROTEOME RESEARCH | 2020年 / 19卷 / 11期

关键词：

SARS-CoV-2; ACE2; polymorphism; Iranian ethnic groups; adaptive biasing force; ACE2 closed state; binding affinity; ANGIOTENSIN-CONVERTING ENZYME; RESPIRATORY-SYNDROME-CORONAVIRUS; SPIKE PROTEIN; SARS-CORONAVIRUS; FUNCTIONAL RECEPTOR; MOLECULAR-DYNAMICS; WEB SERVER; HOST-RANGE; BINDING; GLYCOPROTEIN;

D O I：

10.1021/acs.jproteome.0c00348

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

A highly infectious coronavirus, SARS-CoV-2, has spread in many countries. This virus recognizes its receptor, angiotensin-converting enzyme 2 (ACE2), using the receptor binding domain of its spike protein subunit S1. Many missense mutations are reported in various human populations for the ACE2 gene. In the current study, we predict the affinity of many ACE2 variants for binding to S1 protein using different computational approaches. The dissociation process of S1 from some variants of ACE2 is studied in the current work by molecular dynamics approaches. We study the relation between structural dynamics of ACE2 in closed and open states and its affinity for S1 protein of SARS-CoV-2.

引用

页码：4609 / 4623

页数：15

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