FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2017811612> ?p ?o ?g. }

• W2017811612 endingPage "420" @default.
• W2017811612 startingPage "414" @default.
• W2017811612 abstract "Fluoroacetate dehalogenase (EC 3.8.1.3) catalyzes the dehalogenation of fluoroacetate and other haloacetates. In order to investigate the relation between the structure and the function, and understand the reaction mechanism of the enzyme, a 3D model of fluoroacetate dehalogenase FAc-DEX FA1 was built by homology-based modeling. The 3D model was optimized by unconstrained molecular dynamics simulation. Furthermore, the optimized 3D model was assessed by comparison of specific properties with two known protein structures. From the final 3D model, we find that the main residues involved in the active site in FAc-DEX FA1 were Phe34, Trp148, Tyr147, Tyr212, Asp104, and His271; especially Asp104 was the key nucleophilic residue in substrate binding. A reaction model including Asp104 and the substrate fluoroacetate was then constructed and used to characterize explicit enzymatic reactions. In order to further illustrate catalytic properties, the equilibrium geometries, energies, and frequencies of stationary points (reactants, products, and transition states) of the reaction model were calculated at the B3LYP/6-31G level of theory in both gas phase and solution. The results showed that the reaction in gas was dynamically more favorable than in solution." @default.
• W2017811612 created "2016-06-24" @default.
• W2017811612 creator A5008386803 @default.
• W2017811612 creator A5009654446 @default.
• W2017811612 creator A5031767581 @default.
• W2017811612 creator A5046175815 @default.
• W2017811612 creator A5074195688 @default.
• W2017811612 creator A5082651184 @default.
• W2017811612 date "2004-12-01" @default.
• W2017811612 modified "2023-10-18" @default.
• W2017811612 title "Homology modeling and SN2 displacement reaction of fluoroacetate dehalogenase from Burkholderia sp. FA1" @default.
• W2017811612 cites W1523417784 @default.
• W2017811612 cites W1963526871 @default.
• W2017811612 cites W1976261167 @default.
• W2017811612 cites W1984614201 @default.
• W2017811612 cites W1997082598 @default.
• W2017811612 cites W2001834673 @default.
• W2017811612 cites W2005121415 @default.
• W2017811612 cites W2008584836 @default.
• W2017811612 cites W2008900443 @default.
• W2017811612 cites W2018347873 @default.
• W2017811612 cites W2023271753 @default.
• W2017811612 cites W2025404886 @default.
• W2017811612 cites W2027815611 @default.
• W2017811612 cites W2029581677 @default.
• W2017811612 cites W2034550552 @default.
• W2017811612 cites W2062024480 @default.
• W2017811612 cites W2065283382 @default.
• W2017811612 cites W2069002738 @default.
• W2017811612 cites W2069456714 @default.
• W2017811612 cites W2073868184 @default.
• W2017811612 cites W2074243376 @default.
• W2017811612 cites W2083547109 @default.
• W2017811612 cites W2100816704 @default.
• W2017811612 cites W2141878244 @default.
• W2017811612 cites W2143981217 @default.
• W2017811612 cites W2154181301 @default.
• W2017811612 cites W2162245062 @default.
• W2017811612 cites W2326203395 @default.
• W2017811612 doi "https://doi.org/10.1016/j.bbrc.2004.10.044" @default.
• W2017811612 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15530408" @default.
• W2017811612 hasPublicationYear "2004" @default.
• W2017811612 type Work @default.
• W2017811612 sameAs 2017811612 @default.
• W2017811612 citedByCount "11" @default.
• W2017811612 countsByYear W20178116122012 @default.
• W2017811612 countsByYear W20178116122013 @default.
• W2017811612 countsByYear W20178116122014 @default.
• W2017811612 countsByYear W20178116122015 @default.
• W2017811612 countsByYear W20178116122016 @default.
• W2017811612 countsByYear W20178116122017 @default.
• W2017811612 countsByYear W20178116122019 @default.
• W2017811612 countsByYear W20178116122020 @default.
• W2017811612 crossrefType "journal-article" @default.
• W2017811612 hasAuthorship W2017811612A5008386803 @default.
• W2017811612 hasAuthorship W2017811612A5009654446 @default.
• W2017811612 hasAuthorship W2017811612A5031767581 @default.
• W2017811612 hasAuthorship W2017811612A5046175815 @default.
• W2017811612 hasAuthorship W2017811612A5074195688 @default.
• W2017811612 hasAuthorship W2017811612A5082651184 @default.
• W2017811612 hasConcept C161790260 @default.
• W2017811612 hasConcept C169627665 @default.
• W2017811612 hasConcept C178907741 @default.
• W2017811612 hasConcept C181199279 @default.
• W2017811612 hasConcept C185592680 @default.
• W2017811612 hasConcept C21951064 @default.
• W2017811612 hasConcept C2777485300 @default.
• W2017811612 hasConcept C2777977280 @default.
• W2017811612 hasConcept C41183919 @default.
• W2017811612 hasConcept C55493867 @default.
• W2017811612 hasConcept C71240020 @default.
• W2017811612 hasConcept C96765332 @default.
• W2017811612 hasConceptScore W2017811612C161790260 @default.
• W2017811612 hasConceptScore W2017811612C169627665 @default.
• W2017811612 hasConceptScore W2017811612C178907741 @default.
• W2017811612 hasConceptScore W2017811612C181199279 @default.
• W2017811612 hasConceptScore W2017811612C185592680 @default.
• W2017811612 hasConceptScore W2017811612C21951064 @default.
• W2017811612 hasConceptScore W2017811612C2777485300 @default.
• W2017811612 hasConceptScore W2017811612C2777977280 @default.
• W2017811612 hasConceptScore W2017811612C41183919 @default.
• W2017811612 hasConceptScore W2017811612C55493867 @default.
• W2017811612 hasConceptScore W2017811612C71240020 @default.
• W2017811612 hasConceptScore W2017811612C96765332 @default.
• W2017811612 hasIssue "2" @default.
• W2017811612 hasLocation W20178116121 @default.
• W2017811612 hasLocation W20178116122 @default.
• W2017811612 hasOpenAccess W2017811612 @default.
• W2017811612 hasPrimaryLocation W20178116121 @default.
• W2017811612 hasRelatedWork W1976981176 @default.
• W2017811612 hasRelatedWork W2022952366 @default.
• W2017811612 hasRelatedWork W2071763012 @default.
• W2017811612 hasRelatedWork W2079344984 @default.
• W2017811612 hasRelatedWork W2105942464 @default.
• W2017811612 hasRelatedWork W2127336791 @default.
• W2017811612 hasRelatedWork W2416308252 @default.
• W2017811612 hasRelatedWork W251304770 @default.
• W2017811612 hasRelatedWork W2804856730 @default.

• next