Molecular Dynamics Simulation and Kinetic Study of Fluoride Binding to V21C/V66C Myoglobin with a Cytoglobin-like Disulfide Bond
文献类型： 外文期刊
作者： Yin, Lu-Lu 1 ; Xu, Jia-Kun 2 ; Wang, Xiao-Juan 1 ; Gao, Shu-Qin 3 ; Lin, Ying-Wu 1 ;
作者机构： 1.Univ South China, Sch Chem & Chem Engn, Hengyang 4200, Peoples R China
2.Chinese Acad Fishery Sci, Pilot Natl Lab Marine Sci & Technol, Lab Marine Drugs & Prod,Key Lab Sustainable Dev P, Minist Agr & Rural Affairs,Yellow Sea Fisheries R, Qingdao 266071, Peoples R China
3.Univ South China, Lab Prot Struct & Funct, Hengyang 421001, Peoples R China
关键词： heme proteins; protein design; disulfide bond; MD simulation; fluoride ion
期刊名称：INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES （ 影响因子：5.923； 五年影响因子：6.132 ）
ISSN：
年卷期： 2020 年 21 卷 7 期
页码：
收录情况： SCI
摘要： Protein design is able to create artificial proteins with advanced functions, and computer simulation plays a key role in guiding the rational design. In the absence of structural evidence for cytoglobin (Cgb) with an intramolecular disulfide bond, we recently designed a de novo disulfide bond in myoglobin (Mb) based on structural alignment (i.e., V21C/V66C Mb double mutant). To provide deep insight into the regulation role of the Cys21-Cys66 disulfide bond, we herein perform molecular dynamics (MD) simulation of the fluoride-protein complex by using a fluoride ion as a probe, which reveals detailed interactions of the fluoride ion in the heme distal pocket, involving both the distal His64 and water molecules. Moreover, we determined the kinetic parameters of fluoride binding to the double mutant. The results agree with the MD simulation and show that the formation of the Cys21-Cys66 disulfide bond facilitates both fluoride binding to and dissociating from the heme iron. Therefore, the combination of theoretical and experimental studies provides valuable information for understanding the structure and function of heme proteins, as regulated by a disulfide bond. This study is thus able to guide the rational design of artificial proteins with tunable functions in the future.
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