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| Content Provider | Springer Nature Link |
|---|---|
| Author | Borowski, Tomasz Georgiev, Valentin Siegbahn, Per E. M. |
| Copyright Year | 2010 |
| Abstract | Catalytic cycle intermediates of a representative extradiol dioxygenase, homoprotocatechuate 2,3-dioxygenase (HPCD), have recently been characterized in crystallo by Kovaleva and Lipscomb. The structures of the identified species indicate that the process of inserting oxygen into the catechol ring occurs stepwise, and involves an Fe(II)-alkylperoxo intermediate and its O–O cleavage product: a gem diol species. In general, these findings corroborate the results of our previous computational studies; however, the fact that the gem diol species is stable enough to be observed in the crystal form seems to be at odds with the computational mechanistic data, which suggest that this intermediate should very readily and spontaneously convert to the epoxide species. The key question then becomes what is actually observed in the X-ray experiments. Here we report additional computational studies undertaken with the hope of clarifying this issue. The results obtained for active site models hosting both the native and the alternative (4-sulfonylcatechol) substrate indicate that the stability of the gem diol species is substantially increased if an electron and a proton are added. If this occurs somehow, the lifetime of the intermediate should be sufficient to observe it. |
| Starting Page | 1673 |
| Ending Page | 1677 |
| Page Count | 5 |
| File Format | |
| ISSN | 16102940 |
| Journal | Journal of Molecular Modeling |
| Volume Number | 16 |
| Issue Number | 11 |
| e-ISSN | 09485023 |
| Language | English |
| Publisher | Springer-Verlag |
| Publisher Date | 2010-02-18 |
| Publisher Place | Berlin, Heidelberg |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Homoprotocatechuate 2,3-dioxygenase Extradiol Ring cleavage Density functional calculations Computer Application in Life Sciences Life Sciences Health Informatics Molecular Medicine Biomedicine general Computer Applications in Chemistry |
| Content Type | Text |
| Resource Type | Article |
| Subject | Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications |
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