Molecular dynamic analysis of mutant Y195I α-cyclodextrin glycosyltransferase with switched product specificity from α-cyclodextrin to γ-cyclodextrin
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| 005 | 20210128100658.0 | ||
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| 008 | 210128e20150801xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2734-x |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2734-x | ||
| 245 | 0 | 0 | |a Molecular dynamic analysis of mutant Y195I α-cyclodextrin glycosyltransferase with switched product specificity from α-cyclodextrin to γ-cyclodextrin |h [Elektronische Daten] |c [Fangjin Chen, Ting Xie, Yang Yue, Shijun Qian, Yapeng Chao, Jianfeng Pei] |
| 520 | 3 | |a Alpha-cyclodextrin (α-CD) glycosyltransferase (α-CGTase) can convert starch into α-CD blended with various proportions of β-cyclodextrin (β-CD) and/or γ-cyclodextrin (γ-CD). In this study, we verified the catalytic characteristics of purified Y195I α-CGTase and elucidated the mechanism of action with molecular dynamic (MD) simulations. We found that purified Y195I α-CGTase produced less α-CD, slightly more β-CD, and significantly more γ-CD than wild-type α-CGTase. Correspondingly, α-CD-based K m values increased, and β-CD- and γ-CD-based K m values decreased. MD simulation studies revealed that the dynamic trajectories of the substrate oligosaccharide chain in the mutant CGTase binding site were significantly different from those in the wild-type enzyme, with reduced hydrophobic interaction, finally resulting in different product specificity and more γ-CD formation. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Cyclodextrin glucanotransferases |2 nationallicence | |
| 690 | 7 | |a Y195I α-CGTase |2 nationallicence | |
| 690 | 7 | |a α-CD |2 nationallicence | |
| 690 | 7 | |a γ-CD |2 nationallicence | |
| 690 | 7 | |a Molecular dynamic simulation |2 nationallicence | |
| 700 | 1 | |a Chen |D Fangjin |u Center for Quantitative Biology, AAIS, Peking University, 100871, Beijing, China |4 aut | |
| 700 | 1 | |a Xie |D Ting |u State Key Laboratories of Transducer Technology, Institute of Microbiology, Chinese Academy of Sciences, 100101, Beijing, China |4 aut | |
| 700 | 1 | |a Yue |D Yang |u State Key Laboratories of Transducer Technology, Institute of Microbiology, Chinese Academy of Sciences, 100101, Beijing, China |4 aut | |
| 700 | 1 | |a Qian |D Shijun |u State Key Laboratories of Transducer Technology, Institute of Microbiology, Chinese Academy of Sciences, 100101, Beijing, China |4 aut | |
| 700 | 1 | |a Chao |D Yapeng |u State Key Laboratories of Transducer Technology, Institute of Microbiology, Chinese Academy of Sciences, 100101, Beijing, China |4 aut | |
| 700 | 1 | |a Pei |D Jianfeng |u Center for Quantitative Biology, AAIS, Peking University, 100871, Beijing, China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-9 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2734-x |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2734-x |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Chen |D Fangjin |u Center for Quantitative Biology, AAIS, Peking University, 100871, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Xie |D Ting |u State Key Laboratories of Transducer Technology, Institute of Microbiology, Chinese Academy of Sciences, 100101, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yue |D Yang |u State Key Laboratories of Transducer Technology, Institute of Microbiology, Chinese Academy of Sciences, 100101, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Qian |D Shijun |u State Key Laboratories of Transducer Technology, Institute of Microbiology, Chinese Academy of Sciences, 100101, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Chao |D Yapeng |u State Key Laboratories of Transducer Technology, Institute of Microbiology, Chinese Academy of Sciences, 100101, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Pei |D Jianfeng |u Center for Quantitative Biology, AAIS, Peking University, 100871, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-9 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | ||