How the Conformational Movement of the Substrate Drives the Regioselective C-N Bond Formation in P450 TleB: Insights from Molecular Dynamics Simulations and Quantum Mechanical/Molecular Mechanical Calculations.

Wang, Zhanfeng; Diao, Wenwen; Wu, Peng; Li, Junfeng; Fu, Yuzhuang; Guo, Zhiyong; Cao, Zexing; Shaik, Sason; Wang, Binju

Wang, Zhanfeng; Diao, Wenwen; Wu, Peng; Li, Junfeng; Fu, Yuzhuang; Guo, Zhiyong; Cao, Zexing; Shaik, Sason; Wang, Binju.

Afiliação

Wang Z; Center for Advanced Materials Research, Beijing Normal University, Zhuhai 519087, China.
Diao W; Center for Advanced Materials Research, Beijing Normal University, Zhuhai 519087, China.
Wu P; State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.
Li J; College of Chemistry and Chemical Engineering, and Henan Key Laboratory of Functional-Oriented Porous Materials, Luoyang Normal University, Luoyang 471934, China.
Fu Y; State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.
Guo Z; State Key Laboratory of Food Science and Technology, School of Biotechnology and Key Laboratory of Industrial Biotechnology Ministry of Education, and International Joint Laboratory on Food Safety, Jiangnan University, Wuxi 214122, China.
Cao Z; State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.
Shaik S; Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 9190401, Israel.
Wang B; State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.

J Am Chem Soc ; 145(13): 7252-7267, 2023 04 05.

Article em En | MEDLINE | ID: mdl-36943409

Assuntos

Sistema Enzimático do Citocromo P-450; Simulação de Dinâmica Molecular; Sistema Enzimático do Citocromo P-450/metabolismo; Conformação Molecular; Oxirredução; Indóis

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Sistema Enzimático do Citocromo P-450 / Simulação de Dinâmica Molecular Idioma: En Revista: J Am Chem Soc Ano de publicação: 2023 Tipo de documento: Article País de afiliação: China

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