FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2952364608> ?p ?o ?g. }

• W2952364608 endingPage "7221" @default.
• W2952364608 startingPage "7212" @default.
• W2952364608 abstract "The role of conformational diversity in enzyme catalysis has been a matter of analysis in recent studies. Pre-organization of the active site has been pointed out as the major source for enzymes' catalytic power. Following this line of thought, it is becoming clear that specific, instantaneous, non-rare enzyme conformations that make the active site perfectly pre-organized for the reaction lead to the lowest activation barriers that mostly contribute to the macroscopically observed reaction rate. The present work is focused on exploring the relationship between structure and catalysis in HIV-1 protease (PR) with an adiabatic mapping method, starting from different initial structures, collected from a classical MD simulation. The first, rate-limiting step of the HIV-1 PR catalytic mechanism was studied with the ONIOM QM/MM methodology (B3LYP/6-31G(d):ff99SB), with activation and reaction energies calculated at the M06-2X/6-311++G(2d,2p):ff99SB level of theory, in 19 different enzyme:substrate conformations. The results showed that the instantaneous enzyme conformations have two independent consequences on the enzyme's chemistry: they influence the barrier height, something also observed in the past in other enzymes, and they also influence the specific reaction pathway, which is something unusual and unexpected, challenging the one enzyme-one substrate-one reaction mechanism paradigm. Two different reaction mechanisms, with similar reactant probabilities and barrier heights, lead to the same gem-diol intermediate. Subtle nanosecond-timescale rearrangements in the active site hydrogen bonding network were shown to determine which reaction the enzyme follows. We named this phenomenon chemical disorder. The results make us realize the unexpected mechanistic consequences of conformational diversity in enzymatic reactivity." @default.
• W2952364608 created "2019-06-27" @default.
• W2952364608 creator A5048088473 @default.
• W2952364608 creator A5067579856 @default.
• W2952364608 creator A5072586254 @default.
• W2952364608 date "2019-01-01" @default.
• W2952364608 modified "2023-10-09" @default.
• W2952364608 title "Conformational diversity induces nanosecond-timescale chemical disorder in the HIV-1 protease reaction pathway" @default.
• W2952364608 cites W1608539383 @default.
• W2952364608 cites W1935291110 @default.
• W2952364608 cites W1965093499 @default.
• W2952364608 cites W1971290752 @default.
• W2952364608 cites W1972324757 @default.
• W2952364608 cites W1979965731 @default.
• W2952364608 cites W1980305755 @default.
• W2952364608 cites W1989715615 @default.
• W2952364608 cites W2000409794 @default.
• W2952364608 cites W2001027528 @default.
• W2952364608 cites W2009622737 @default.
• W2952364608 cites W2011071293 @default.
• W2952364608 cites W2014034540 @default.
• W2952364608 cites W2023271753 @default.
• W2952364608 cites W2024872256 @default.
• W2952364608 cites W2032681002 @default.
• W2952364608 cites W2033158404 @default.
• W2952364608 cites W2033695143 @default.
• W2952364608 cites W2040809566 @default.
• W2952364608 cites W2041445026 @default.
• W2952364608 cites W2044124892 @default.
• W2952364608 cites W2047280630 @default.
• W2952364608 cites W2048822589 @default.
• W2952364608 cites W2055998893 @default.
• W2952364608 cites W2076017392 @default.
• W2952364608 cites W2079459513 @default.
• W2952364608 cites W2085997439 @default.
• W2952364608 cites W2086939340 @default.
• W2952364608 cites W2087876594 @default.
• W2952364608 cites W2091087315 @default.
• W2952364608 cites W2098160552 @default.
• W2952364608 cites W2104270610 @default.
• W2952364608 cites W2107025108 @default.
• W2952364608 cites W2110872379 @default.
• W2952364608 cites W2134304763 @default.
• W2952364608 cites W2142337964 @default.
• W2952364608 cites W2144769216 @default.
• W2952364608 cites W2146942655 @default.
• W2952364608 cites W2148362226 @default.
• W2952364608 cites W2155748850 @default.
• W2952364608 cites W2320976131 @default.
• W2952364608 cites W2330799739 @default.
• W2952364608 cites W2473236373 @default.
• W2952364608 cites W2484443252 @default.
• W2952364608 cites W2517099835 @default.
• W2952364608 cites W2613905013 @default.
• W2952364608 cites W2619806784 @default.
• W2952364608 cites W2762540989 @default.
• W2952364608 cites W2766779481 @default.
• W2952364608 cites W2770164564 @default.
• W2952364608 cites W2787907183 @default.
• W2952364608 cites W2789518233 @default.
• W2952364608 cites W2795804741 @default.
• W2952364608 cites W2895466983 @default.
• W2952364608 cites W3031742509 @default.
• W2952364608 doi "https://doi.org/10.1039/c9sc01464k" @default.
• W2952364608 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6677113" @default.
• W2952364608 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31588289" @default.
• W2952364608 hasPublicationYear "2019" @default.
• W2952364608 type Work @default.
• W2952364608 sameAs 2952364608 @default.
• W2952364608 citedByCount "19" @default.
• W2952364608 countsByYear W29523646082019 @default.
• W2952364608 countsByYear W29523646082020 @default.
• W2952364608 countsByYear W29523646082021 @default.
• W2952364608 countsByYear W29523646082022 @default.
• W2952364608 countsByYear W29523646082023 @default.
• W2952364608 crossrefType "journal-article" @default.
• W2952364608 hasAuthorship W2952364608A5048088473 @default.
• W2952364608 hasAuthorship W2952364608A5067579856 @default.
• W2952364608 hasAuthorship W2952364608A5072586254 @default.
• W2952364608 hasBestOaLocation W29523646081 @default.
• W2952364608 hasConcept C111368507 @default.
• W2952364608 hasConcept C127313418 @default.
• W2952364608 hasConcept C147597530 @default.
• W2952364608 hasConcept C161790260 @default.
• W2952364608 hasConcept C175113610 @default.
• W2952364608 hasConcept C181199279 @default.
• W2952364608 hasConcept C185592680 @default.
• W2952364608 hasConcept C2776165824 @default.
• W2952364608 hasConcept C2776714187 @default.
• W2952364608 hasConcept C2777289219 @default.
• W2952364608 hasConcept C2777583353 @default.
• W2952364608 hasConcept C41183919 @default.
• W2952364608 hasConcept C55493867 @default.
• W2952364608 hasConcept C56856141 @default.
• W2952364608 hasConcept C65024703 @default.
• W2952364608 hasConcept C69118441 @default.
• W2952364608 hasConcept C71240020 @default.
• W2952364608 hasConceptScore W2952364608C111368507 @default.

• next