Matches in SemOpenAlex for { <https://semopenalex.org/work/W3206871304> ?p ?o ?g. }
- W3206871304 endingPage "23860" @default.
- W3206871304 startingPage "23850" @default.
- W3206871304 abstract "Tyrosine sulfation alters the biological activity of many proteins involved in different physiological and pathophysiological conditions, such as non-specific immune reaction, response to inflammation and ischemia, targeting of leukocytes and stem cells, or the formation of cancer metastases. Tyrosine sulfation is catalyzed by the enzymes tyrosylprotein sulfotransferases (TPST). In this study, we used QM/MM Car-Parrinello metadynamics simulations together with QM/MM potential energy calculations to investigate the catalytic mechanism of isoform TPST-1. The structural changes along the reaction coordinate are analyzed and discussed. Furthermore, both the methods supported the SN2 type of catalytic mechanism. The reaction barrier obtained from CPMD metadynamics was 12.8 kcal mol-1, and the potential energy scan led to reaction barriers of 11.6 kcal mol-1 and 13.7 kcal mol-1 with the B3LYP and OPBE functional, respectively. The comparison of the two methods (metadynamics and potential energy scan) may be helpful for future mechanistic studies. The insight into the reaction mechanism of TPST-1 might help with the rational design of transition-state TPST inhibitors." @default.
- W3206871304 created "2021-10-25" @default.
- W3206871304 creator A5006856491 @default.
- W3206871304 creator A5043139384 @default.
- W3206871304 creator A5061853775 @default.
- W3206871304 date "2021-01-01" @default.
- W3206871304 modified "2023-10-17" @default.
- W3206871304 title "The catalytic reaction mechanism of tyrosylprotein sulfotransferase-1" @default.
- W3206871304 cites W101397817 @default.
- W3206871304 cites W1914229765 @default.
- W3206871304 cites W1920912905 @default.
- W3206871304 cites W1964729944 @default.
- W3206871304 cites W1966964730 @default.
- W3206871304 cites W1974182660 @default.
- W3206871304 cites W1978280598 @default.
- W3206871304 cites W1980179156 @default.
- W3206871304 cites W1981368803 @default.
- W3206871304 cites W1991889240 @default.
- W3206871304 cites W1993774897 @default.
- W3206871304 cites W1995606660 @default.
- W3206871304 cites W1997455420 @default.
- W3206871304 cites W2003148857 @default.
- W3206871304 cites W2004432012 @default.
- W3206871304 cites W2006161120 @default.
- W3206871304 cites W2008604118 @default.
- W3206871304 cites W2009556603 @default.
- W3206871304 cites W2018797206 @default.
- W3206871304 cites W2023921624 @default.
- W3206871304 cites W2029667189 @default.
- W3206871304 cites W2031156213 @default.
- W3206871304 cites W2031168104 @default.
- W3206871304 cites W2031348406 @default.
- W3206871304 cites W2036821049 @default.
- W3206871304 cites W2044591029 @default.
- W3206871304 cites W2045596260 @default.
- W3206871304 cites W2046001409 @default.
- W3206871304 cites W2047762573 @default.
- W3206871304 cites W2054913898 @default.
- W3206871304 cites W2055044750 @default.
- W3206871304 cites W2055208054 @default.
- W3206871304 cites W2055468986 @default.
- W3206871304 cites W2057628693 @default.
- W3206871304 cites W2088969723 @default.
- W3206871304 cites W2092664889 @default.
- W3206871304 cites W2093089622 @default.
- W3206871304 cites W2104284828 @default.
- W3206871304 cites W2108202762 @default.
- W3206871304 cites W2116373706 @default.
- W3206871304 cites W2117119768 @default.
- W3206871304 cites W2127709439 @default.
- W3206871304 cites W2134249102 @default.
- W3206871304 cites W2148284063 @default.
- W3206871304 cites W2150345533 @default.
- W3206871304 cites W2155728143 @default.
- W3206871304 cites W2159417266 @default.
- W3206871304 cites W2163630189 @default.
- W3206871304 cites W2166282139 @default.
- W3206871304 cites W2404280981 @default.
- W3206871304 cites W2548162159 @default.
- W3206871304 cites W2573266406 @default.
- W3206871304 cites W2792464793 @default.
- W3206871304 cites W2792683010 @default.
- W3206871304 cites W3036930405 @default.
- W3206871304 cites W3042759872 @default.
- W3206871304 cites W3082168180 @default.
- W3206871304 cites W38241211 @default.
- W3206871304 cites W851581899 @default.
- W3206871304 doi "https://doi.org/10.1039/d1cp03718h" @default.
- W3206871304 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34647946" @default.
- W3206871304 hasPublicationYear "2021" @default.
- W3206871304 type Work @default.
- W3206871304 sameAs 3206871304 @default.
- W3206871304 citedByCount "2" @default.
- W3206871304 countsByYear W32068713042023 @default.
- W3206871304 crossrefType "journal-article" @default.
- W3206871304 hasAuthorship W3206871304A5006856491 @default.
- W3206871304 hasAuthorship W3206871304A5043139384 @default.
- W3206871304 hasAuthorship W3206871304A5061853775 @default.
- W3206871304 hasConcept C111472728 @default.
- W3206871304 hasConcept C138885662 @default.
- W3206871304 hasConcept C147597530 @default.
- W3206871304 hasConcept C155138218 @default.
- W3206871304 hasConcept C161790260 @default.
- W3206871304 hasConcept C185592680 @default.
- W3206871304 hasConcept C55493867 @default.
- W3206871304 hasConcept C59593255 @default.
- W3206871304 hasConcept C62752575 @default.
- W3206871304 hasConcept C65024703 @default.
- W3206871304 hasConcept C71240020 @default.
- W3206871304 hasConcept C89611455 @default.
- W3206871304 hasConcept C96765332 @default.
- W3206871304 hasConceptScore W3206871304C111472728 @default.
- W3206871304 hasConceptScore W3206871304C138885662 @default.
- W3206871304 hasConceptScore W3206871304C147597530 @default.
- W3206871304 hasConceptScore W3206871304C155138218 @default.
- W3206871304 hasConceptScore W3206871304C161790260 @default.
- W3206871304 hasConceptScore W3206871304C185592680 @default.
- W3206871304 hasConceptScore W3206871304C55493867 @default.