FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4225273036> ?p ?o ?g. }

• W4225273036 abstract "An improved understanding of the P450 structure is relevant to the development of biomimetic catalysts and inhibitors for controlled CH-bond activation, an outstanding challenge of synthetic chemistry. Motivated by the experimental findings of an unusually short Fe-S bond of 2.18 Å for the wild-type (WT) OleT P450 decarboxylase relative to a cysteine pocket mutant form (A369P), a computational model that captures the effect of the thiolate axial ligand on the iron-sulfur distance is presented. With the computational efficiency and streamlined analysis in mind, this model combines a cluster representation of the enzyme─40-110 atoms, depending on the heme and ligand truncation level─with a density functional theory (DFT) description of the electronic structure (ES) and is calibrated against the experimental data. The optimized Fe-S distances show a difference of 0.25 Å between the low and high spin states, in agreement with the crystallographic structures of the OleT WT and mutant forms. We speculate that this difference is attributable to the packing of the ligand; the mutant is bulkier due to an alanine-to-proline replacement, meaning that it is excluded from the energetically favored low-spin minimum because of steric constraints. The presence of pure spin-state pairs and the intersection of the low/high spin states for the enzyme model is indicative of the limitations of single-reference ES methods in such systems and emphasizes the significance of using the proper state when modeling the hydrogen atom transfer (HAT) reaction catalyzed by OleT. At the same time, the correct characterization of both the short and long Fe-S bonds within a small DFT-based model of 42 atoms paves the way for quantum dynamics modeling of the HAT step, which initiates the OleT decarboxylation reaction." @default.
• W4225273036 created "2022-05-04" @default.
• W4225273036 creator A5018769135 @default.
• W4225273036 creator A5033284516 @default.
• W4225273036 creator A5045780529 @default.
• W4225273036 creator A5047255585 @default.
• W4225273036 creator A5053309916 @default.
• W4225273036 creator A5072222925 @default.
• W4225273036 date "2022-05-02" @default.
• W4225273036 modified "2023-10-14" @default.
• W4225273036 title "Modeling the Ligand Effect on the Structure of CYP 450 Within the Density Functional Theory" @default.
• W4225273036 cites W1829023840 @default.
• W4225273036 cites W1968400590 @default.
• W4225273036 cites W1980895694 @default.
• W4225273036 cites W1998198656 @default.
• W4225273036 cites W1998710563 @default.
• W4225273036 cites W2007669322 @default.
• W4225273036 cites W2019555480 @default.
• W4225273036 cites W2023271753 @default.
• W4225273036 cites W2026025973 @default.
• W4225273036 cites W2026172453 @default.
• W4225273036 cites W2034165231 @default.
• W4225273036 cites W2043701535 @default.
• W4225273036 cites W2044574158 @default.
• W4225273036 cites W2049557754 @default.
• W4225273036 cites W2050182391 @default.
• W4225273036 cites W2065715754 @default.
• W4225273036 cites W2065895273 @default.
• W4225273036 cites W2078730098 @default.
• W4225273036 cites W2080908705 @default.
• W4225273036 cites W2084052991 @default.
• W4225273036 cites W2088976181 @default.
• W4225273036 cites W2092157292 @default.
• W4225273036 cites W2100032379 @default.
• W4225273036 cites W2104285058 @default.
• W4225273036 cites W2132830102 @default.
• W4225273036 cites W2133069632 @default.
• W4225273036 cites W2142966903 @default.
• W4225273036 cites W2143981217 @default.
• W4225273036 cites W2160842617 @default.
• W4225273036 cites W2163920704 @default.
• W4225273036 cites W2235833940 @default.
• W4225273036 cites W2286969907 @default.
• W4225273036 cites W2325323555 @default.
• W4225273036 cites W2338780898 @default.
• W4225273036 cites W2413528530 @default.
• W4225273036 cites W2509172940 @default.
• W4225273036 cites W2566533268 @default.
• W4225273036 cites W2625250769 @default.
• W4225273036 cites W2749727238 @default.
• W4225273036 cites W2773834782 @default.
• W4225273036 cites W2775105066 @default.
• W4225273036 cites W2908557788 @default.
• W4225273036 cites W2909528043 @default.
• W4225273036 cites W2921544471 @default.
• W4225273036 cites W2974497544 @default.
• W4225273036 cites W2979795026 @default.
• W4225273036 doi "https://doi.org/10.1021/acs.jpca.2c01783" @default.
• W4225273036 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35500128" @default.
• W4225273036 hasPublicationYear "2022" @default.
• W4225273036 type Work @default.
• W4225273036 citedByCount "1" @default.
• W4225273036 countsByYear W42252730362022 @default.
• W4225273036 crossrefType "journal-article" @default.
• W4225273036 hasAuthorship W4225273036A5018769135 @default.
• W4225273036 hasAuthorship W4225273036A5033284516 @default.
• W4225273036 hasAuthorship W4225273036A5045780529 @default.
• W4225273036 hasAuthorship W4225273036A5047255585 @default.
• W4225273036 hasAuthorship W4225273036A5053309916 @default.
• W4225273036 hasAuthorship W4225273036A5072222925 @default.
• W4225273036 hasConcept C116569031 @default.
• W4225273036 hasConcept C147597530 @default.
• W4225273036 hasConcept C152365726 @default.
• W4225273036 hasConcept C164866538 @default.
• W4225273036 hasConcept C170493617 @default.
• W4225273036 hasConcept C179104552 @default.
• W4225273036 hasConcept C185592680 @default.
• W4225273036 hasConcept C199360897 @default.
• W4225273036 hasConcept C201194858 @default.
• W4225273036 hasConcept C35325081 @default.
• W4225273036 hasConcept C41008148 @default.
• W4225273036 hasConcept C55493867 @default.
• W4225273036 hasConcept C71240020 @default.
• W4225273036 hasConcept C8010536 @default.
• W4225273036 hasConceptScore W4225273036C116569031 @default.
• W4225273036 hasConceptScore W4225273036C147597530 @default.
• W4225273036 hasConceptScore W4225273036C152365726 @default.
• W4225273036 hasConceptScore W4225273036C164866538 @default.
• W4225273036 hasConceptScore W4225273036C170493617 @default.
• W4225273036 hasConceptScore W4225273036C179104552 @default.
• W4225273036 hasConceptScore W4225273036C185592680 @default.
• W4225273036 hasConceptScore W4225273036C199360897 @default.
• W4225273036 hasConceptScore W4225273036C201194858 @default.
• W4225273036 hasConceptScore W4225273036C35325081 @default.
• W4225273036 hasConceptScore W4225273036C41008148 @default.
• W4225273036 hasConceptScore W4225273036C55493867 @default.
• W4225273036 hasConceptScore W4225273036C71240020 @default.
• W4225273036 hasConceptScore W4225273036C8010536 @default.
• W4225273036 hasFunder F4320332988 @default.
• W4225273036 hasFunder F4320337393 @default.

• next