FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2314776831> ?p ?o ?g. }

• W2314776831 endingPage "911" @default.
• W2314776831 startingPage "901" @default.
• W2314776831 abstract "To further understand Delta(5)-3-ketosteroid isomerase (KSI) catalysis, we carried out molecular dynamics (MD) simulations of the KSI dimer ligated with a substrate and reaction intermediate analogue and high level ab initio calculations on relevant enzymatic reaction models. Simulation of the enzyme-substrate complex dimer systems showed asymmetric dynamics between the two monomers, in which the hydrogen bond pattern between the substrate and active site residues in the first and the second subunits supported the cooperative hydrogen bond (CH) and the catalytic diad (CD) mechanisms, respectively. On the other hand, only the CH mechanism was supported in the MD simulation of the enzyme-intermediate complex dimer. From MP2/6-31+G**//RHF/6-31G** calculations, we found the kinetic barriers for the two reaction mechanisms were similar. The CH route afforded a greater stabilization to the enolate intermediate than did the CD counterpart. Thus, the present computational studies indicate that the CH mechanism would be favored over the CD one in the catalytic action of KSI. However, the latter could not be ruled out conclusively because of the explicit appearance of a CD configuration in the MD trajectories of the enzyme-substrate complex and because of the similar intrinsic activation barrier for the CH and CD mechanisms. The appearance of configurations that favor the CD pathway is rationalized in terms of a model in which the KSI-substrate complex does not have a strong preference for one hydrogen bonding pattern over another, while the KSI-intermediate complex favors a cooperative hydrogen bond pattern in order to stabilize the reaction intermediate. This hypothesis is supported by the ab initio calculations which indicate that the CH intermediate is more stable than the CD one by approximately 6.3 kcal/mol." @default.
• W2314776831 created "2016-06-24" @default.
• W2314776831 creator A5009124164 @default.
• W2314776831 creator A5085994852 @default.
• W2314776831 date "2003-01-01" @default.
• W2314776831 modified "2023-10-03" @default.
• W2314776831 title "Molecular Dynamics and Quantum Chemical Studies on the Catalytic Mechanism of Δ⁵-3-Ketosteroid Isomerase: The Catalytic Diad versus the Cooperative Hydrogen Bond Mechanism" @default.
• W2314776831 cites W1543512341 @default.
• W2314776831 cites W1596976993 @default.
• W2314776831 cites W1966964730 @default.
• W2314776831 cites W1970389268 @default.
• W2314776831 cites W1970543775 @default.
• W2314776831 cites W1972607828 @default.
• W2314776831 cites W1975344249 @default.
• W2314776831 cites W1976106600 @default.
• W2314776831 cites W1985001178 @default.
• W2314776831 cites W1987586919 @default.
• W2314776831 cites W1991383429 @default.
• W2314776831 cites W2004243456 @default.
• W2314776831 cites W2005799192 @default.
• W2314776831 cites W2006017557 @default.
• W2314776831 cites W2014767176 @default.
• W2314776831 cites W2017747125 @default.
• W2314776831 cites W2020109851 @default.
• W2314776831 cites W2020548932 @default.
• W2314776831 cites W2022950330 @default.
• W2314776831 cites W2026850376 @default.
• W2314776831 cites W2030024563 @default.
• W2314776831 cites W2030724380 @default.
• W2314776831 cites W2032003242 @default.
• W2314776831 cites W2034889157 @default.
• W2314776831 cites W2038247271 @default.
• W2314776831 cites W2038735502 @default.
• W2314776831 cites W2040445531 @default.
• W2314776831 cites W2044776934 @default.
• W2314776831 cites W2044940178 @default.
• W2314776831 cites W2045066902 @default.
• W2314776831 cites W2064202848 @default.
• W2314776831 cites W2067887310 @default.
• W2314776831 cites W2074739152 @default.
• W2314776831 cites W2075985326 @default.
• W2314776831 cites W2077973224 @default.
• W2314776831 cites W2078959090 @default.
• W2314776831 cites W2080695881 @default.
• W2314776831 cites W2080770722 @default.
• W2314776831 cites W2081159460 @default.
• W2314776831 cites W2084648582 @default.
• W2314776831 cites W2089532124 @default.
• W2314776831 cites W2102537419 @default.
• W2314776831 cites W2106140689 @default.
• W2314776831 cites W2122199548 @default.
• W2314776831 cites W2123244946 @default.
• W2314776831 cites W2150502307 @default.
• W2314776831 cites W2150621634 @default.
• W2314776831 cites W2151896693 @default.
• W2314776831 cites W2167857557 @default.
• W2314776831 cites W3004638727 @default.
• W2314776831 cites W4232878909 @default.
• W2314776831 cites W4241294442 @default.
• W2314776831 cites W81014789 @default.
• W2314776831 cites W2076976333 @default.
• W2314776831 doi "https://doi.org/10.1021/ja0208097" @default.
• W2314776831 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/12537487" @default.
• W2314776831 hasPublicationYear "2003" @default.
• W2314776831 type Work @default.
• W2314776831 sameAs 2314776831 @default.
• W2314776831 citedByCount "23" @default.
• W2314776831 countsByYear W23147768312012 @default.
• W2314776831 countsByYear W23147768312013 @default.
• W2314776831 countsByYear W23147768312014 @default.
• W2314776831 countsByYear W23147768312016 @default.
• W2314776831 countsByYear W23147768312020 @default.
• W2314776831 countsByYear W23147768312021 @default.
• W2314776831 countsByYear W23147768312022 @default.
• W2314776831 countsByYear W23147768312023 @default.
• W2314776831 crossrefType "journal-article" @default.
• W2314776831 hasAuthorship W2314776831A5009124164 @default.
• W2314776831 hasAuthorship W2314776831A5085994852 @default.
• W2314776831 hasConcept C111368507 @default.
• W2314776831 hasConcept C112887158 @default.
• W2314776831 hasConcept C127313418 @default.
• W2314776831 hasConcept C147597530 @default.
• W2314776831 hasConcept C15920480 @default.
• W2314776831 hasConcept C161790260 @default.
• W2314776831 hasConcept C178790620 @default.
• W2314776831 hasConcept C181199279 @default.
• W2314776831 hasConcept C185592680 @default.
• W2314776831 hasConcept C2777289219 @default.
• W2314776831 hasConcept C2778257825 @default.
• W2314776831 hasConcept C2778512808 @default.
• W2314776831 hasConcept C2779546866 @default.
• W2314776831 hasConcept C2781264208 @default.
• W2314776831 hasConcept C2781442258 @default.
• W2314776831 hasConcept C29135686 @default.
• W2314776831 hasConcept C32909587 @default.
• W2314776831 hasConcept C41183919 @default.
• W2314776831 hasConcept C521977710 @default.
• W2314776831 hasConcept C59593255 @default.

• next