{"title":"The ATPase asymmetry: Novel computational insight into coupling diverse F<sub>O</sub> motors with tripartite F<sub>1</sub>.","authors":"Shintaroh Kubo, Yasushi Okada","doi":"10.1016/j.bpj.2024.03.013","DOIUrl":null,"url":null,"abstract":"<p><p>ATP synthase, a crucial enzyme for cellular bioenergetics, operates via the coordinated coupling of an F<sub>O</sub> motor, which presents variable symmetry, and a tripartite F<sub>1</sub> motor. Despite extensive research, the understanding of their coupling dynamics, especially with non-10-fold symmetrical F<sub>O</sub> motors, remains incomplete. This study investigates the coupling patterns between eightfold and ninefold F<sub>O</sub> motors and the constant threefold F<sub>1</sub> motor using coarse-grained molecular dynamics simulations. We unveil that in the case of a ninefold F<sub>O</sub> motor, a 3-3-3 motion is most likely to occur, whereas a 3-3-2 motion predominates with an eightfold F<sub>O</sub> motor. Furthermore, our findings propose a revised model for the coupling method, elucidating that the pathways' energy usage is primarily influenced by F<sub>1</sub> rotation and conformational changes hindered by the b-subunits. Our results present a crucial step toward comprehending the energy landscape and mechanisms governing ATP synthase operation.</p>","PeriodicalId":8922,"journal":{"name":"Biophysical journal","volume":" ","pages":"891-900"},"PeriodicalIF":3.2000,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Biophysical journal","FirstCategoryId":"99","ListUrlMain":"https://doi.org/10.1016/j.bpj.2024.03.013","RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/3/8 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"BIOPHYSICS","Score":null,"Total":0}
引用次数: 0
Abstract
ATP synthase, a crucial enzyme for cellular bioenergetics, operates via the coordinated coupling of an FO motor, which presents variable symmetry, and a tripartite F1 motor. Despite extensive research, the understanding of their coupling dynamics, especially with non-10-fold symmetrical FO motors, remains incomplete. This study investigates the coupling patterns between eightfold and ninefold FO motors and the constant threefold F1 motor using coarse-grained molecular dynamics simulations. We unveil that in the case of a ninefold FO motor, a 3-3-3 motion is most likely to occur, whereas a 3-3-2 motion predominates with an eightfold FO motor. Furthermore, our findings propose a revised model for the coupling method, elucidating that the pathways' energy usage is primarily influenced by F1 rotation and conformational changes hindered by the b-subunits. Our results present a crucial step toward comprehending the energy landscape and mechanisms governing ATP synthase operation.
期刊介绍：
BJ publishes original articles, letters, and perspectives on important problems in modern biophysics. The papers should be written so as to be of interest to a broad community of biophysicists. BJ welcomes experimental studies that employ quantitative physical approaches for the study of biological systems, including or spanning scales from molecule to whole organism. Experimental studies of a purely descriptive or phenomenological nature, with no theoretical or mechanistic underpinning, are not appropriate for publication in BJ. Theoretical studies should offer new insights into the understanding ofexperimental results or suggest new experimentally testable hypotheses. Articles reporting significant methodological or technological advances, which have potential to open new areas of biophysical investigation, are also suitable for publication in BJ. Papers describing improvements in accuracy or speed of existing methods or extra detail within methods described previously are not suitable for BJ.
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