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DC Field | Value | Language |
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dc.citation.endPage | 9585 | - |
dc.citation.number | 30 | - |
dc.citation.startPage | 9571 | - |
dc.citation.title | JOURNAL OF PHYSICAL CHEMISTRY B | - |
dc.citation.volume | 119 | - |
dc.contributor.author | Le, Quang Anh Tuan | - |
dc.contributor.author | Kim, Seonghoon | - |
dc.contributor.author | Chang, Rakwoo | - |
dc.contributor.author | Kim, Yong Hwan | - |
dc.date.accessioned | 2023-12-22T01:07:11Z | - |
dc.date.available | 2023-12-22T01:07:11Z | - |
dc.date.created | 2016-09-06 | - |
dc.date.issued | 2015-07 | - |
dc.description.abstract | Serum paraoxonase 1 (PON1) is a versatile enzyme for the hydrolysis of various substrates (e.g., lactones, phosphotriesters) and for the formation of a promising chemical platform gamma-valerolactone. Elucidation of the PQNL-catalyzed,lactonase reaction mechanism is very important for, understanding the enzyme function and for engineering this enzyme for specific applications. Kinetic study and hybrid quantum mechanics/molecular mechanics (QM/MM) method were used to investigate the PONT-catalyzed lactonase reaction of gamma-butyrolactone (GBL) and (R)-gamma-valerolactone (GVL). The activation energies obtained from the QM/MM calculations were in good agreement with the experiments. Interestingly, the QM/MM energy barriers at MP2/3-21G(d,p) level for the lactonase of GVL and GBL were respectively 14.3-16.2 and 11.5-131 kcal/mol, consistent with the experimental values (15.57 and 14.73 kcal/mol derived from respective k(cat) values of 36.62 and 147.21 s(-1)). The QM/MM energy barriers at MP2/6-31G(4) and MP2/6-31G(d,p), levels were also in relatively good agreements with the experiments. Importantly, the difference in the QM/MM energy barriers at MP2 level with all investigated basis sets for the lactonase of GVL and GBL were in excellent agreement With the experiments (09-3.1 and 0.8 kcal/mol, respectively). A detailed mechanism for the PON1-catalyzed lactonase reaction was also proposed in this study | - |
dc.identifier.bibliographicCitation | JOURNAL OF PHYSICAL CHEMISTRY B, v.119, no.30, pp.9571 - 9585 | - |
dc.identifier.doi | 10.1021/acs.jpcb.5b03184 | - |
dc.identifier.issn | 1520-6106 | - |
dc.identifier.scopusid | 2-s2.0-84938258430 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/20329 | - |
dc.identifier.url | http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b03184 | - |
dc.identifier.wosid | 000359031400010 | - |
dc.language | 영어 | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Insights into the Lactonase Mechanism of Serum Paraoxonase 1 (PON1): Experimental and Quantum Mechanics/Molecular Mechanics (QM/MM) Studies | - |
dc.type | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | DIZINC BETA-LACTAMASE | - |
dc.subject.keywordPlus | MACROMOLECULAR ENERGY | - |
dc.subject.keywordPlus | COMPUTER-SIMULATIONS | - |
dc.subject.keywordPlus | CHARMM | - |
dc.subject.keywordPlus | MINIMIZATION | - |
dc.subject.keywordPlus | HYDROLYSIS | - |
dc.subject.keywordPlus | EVOLUTION | - |
dc.subject.keywordPlus | PROGRAM | - |
dc.subject.keywordPlus | ENZYMES | - |
dc.subject.keywordPlus | BINDING | - |
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