QM/MM Studies of Monozinc β-Lactamase CphA Suggest That the Crystal Structure of an Enzyme-Intermediate Complex Represents a Minor Pathway

Shanshan Wu; Dingguo Xu; Hua Guo

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QM/MM Studies of Monozinc β-Lactamase CphA Suggest That the Crystal Structure of an Enzyme-Intermediate Complex Represents a Minor Pathway

机译：单锌β-内酰胺酶CphA的QM / MM研究表明，酶中间体复合物的晶体结构代表一条次要途径。

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QM/MM studies of the hydrolysis of a β-laactam antibiotic molecule (biapenem) catalyzed by a monozinc β-lactamase (CphA) have revealed the complete reaction mechanism and shown that an experimentally determined enzyme-intermediate complex is a stable intermediate or product in a minor pathway.

机译：对单锌β-内酰胺酶（CphA）催化的β-内酰胺抗生素分子（biapenem）水解的QM / MM研究揭示了完整的反应机理，并表明通过实验确定的酶中间体复合物是稳定的中间体或产物。次要途径。

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《Journal of the American Chemical Society》 |2010年第51期|p.17986-17988|共3页
作者
Shanshan Wu; Dingguo Xu; Hua Guo;
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作者单位

MOE Key Laboratory of Green Chemistry and Technology, College of Chemistry, Sichuan University, Chengdu, Sichuan 610064, P. R. China;

MOE Key Laboratory of Green Chemistry and Technology, College of Chemistry, Sichuan University, Chengdu, Sichuan 610064, P. R. China;

Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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1. QM/MM Studies of Monozinc β-Lactamase CphA Suggest That the Crystal Structure of an Enzyme−Intermediate Complex Represents a Minor Pathway [J] . Shanshan Wu† Dingguo Xu† and Hua Guo‡ American Chemical Society . 2010,第51期

机译：单锌β-内酰胺酶CphA的QM / MM研究表明，酶中间复合物的晶体结构代表一条次要途径。
2. A Metallo-beta-lactamase Enzyme in Action: Crystal Structures of the Monozinc Carbapenemase CphA and its Complex with Biapenem. [J] . Garau G, Bebrone C, Anne C, Journal of Molecular Biology . 2005,第4期

机译：金属β-内酰胺酶的作用：单碳青霉烯酶CphA及其与比阿培南的复合物的晶体结构。
3. Antibiotic binding to monozinc CphA beta-lactamase from Aeromonas hydropila: quantum mechanical/molecular mechanical and density functional theory studies. [J] . Xu D, Zhou Y, Xie D, Journal of Medicinal Chemistry . 2005,第21期

机译：抗生素与水气单胞菌单锌CphAβ-内酰胺酶的结合：量子力学/分子力学和密度泛函理论研究。
4. Locality and Nonlocality of Electronic Structures of Molecular Systems: Toward QM/MM and QM/QM approaches [C] . Shusuke Yamanaka, Yasushige Yonezawa, Kazuto Nakata, International Conference of Computational Methods in Sciences and Engineering . 2014

机译：分子系统电子结构的局部性和非单位：朝向QM / mm和QM / QM方法
5. Using quantum mechanics (QM) and mixed quantum mechanics/molecular mechanics (QM/MM) methods to study reaction mechanisms in enzymes. [D] . Gherman, Benjamin Frank. 2003

机译：使用量子力学（QM）和混合量子力学/分子力学（QM / MM）方法研究酶的反应机理。
6. QM/MM studies of mono-zinc β-lactamase CphA suggest that the crystal structure of an enzyme-intermediate complex represents a minor pathway [O] . Shanshan Wu, Dingguo Xu, Hua Guo -1

机译：单锌β内酰胺酶的CpHa Qm / mm的研究表明酶 - 中间复合物的晶体结构表示次要途径
7. QM/MM Studies of Monozinc β-Lactamase CphA Suggest That the Crystal Structure of an Enzyme−Intermediate Complex Represents a Minor Pathway [O] . Shanshan Wu, Dingguo Xu, Hua Guo 2010

机译：单井β-乳酰胺酶CPHA的QM / MM研究表明酶中间体复合物的晶体结构代表轻微途径

QM/MM Studies of Monozinc β-Lactamase CphA Suggest That the Crystal Structure of an Enzyme-Intermediate Complex Represents a Minor Pathway

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