FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2902432951> ?p ?o ?g. }

• W2902432951 endingPage "603" @default.
• W2902432951 startingPage "587" @default.
• W2902432951 abstract "Bioluminescence in marine systems is dominated by the use of coelenterazine for light production. The bioluminescent reaction of coelenterazine is an enzyme catalyzed oxidative decarboxylation: coelenterazine reacts with molecular oxygen to form carbon dioxide, coelenteramide, and light. One such class is the Ca 2+ ‐regulated photoproteins. These proteins bind coelenterazine and oxygen, and trap 2‐hydroperoxycoelenterazine, an intermediate along the reaction pathway. The reaction is halted until Ca 2+ binding triggers the completion of the reaction. There are currently no reported experimental, atomistic descriptions of this ternary Michaelis complex. This study utilized computational techniques to develop an atomistic model of the Michaelis complex. Extensive molecular dynamics simulations were carried out to study the interactions between four tautomeric/protonation states of coelenterazine and wide‐type and mutant obelin. Only minor differences in binding modes were observed across all systems. Interestingly, no basic residues were identified in the vicinity of the N7‐nitrogen of coelenterazine. This observation was surprising considering that deprotonation at this position is a key mechanistic step in the proposed bioluminescent reaction. This work suggests that coelenterazine binds either as the O10H tautomer, or in the deprotonated form. Implicit ligand sampling simulations were used to identify potential O 2 binding and migration pathways within obelin. A key oxygen binding site was identified close to the coelenterazine imidazopyrazinone core. The O 2 binding free energy was observed to be dependent on the protonation state of coelenterazine. Taken together, the description of the obelin–coelenterazine‐O 2 complexes established in this study provides the basis for future computational studies of the bioluminescent mechanism. © 2019 Wiley Periodicals, Inc." @default.
• W2902432951 created "2018-12-11" @default.
• W2902432951 creator A5015074981 @default.
• W2902432951 creator A5018537977 @default.
• W2902432951 creator A5057408072 @default.
• W2902432951 date "2019-12-16" @default.
• W2902432951 modified "2023-10-15" @default.
• W2902432951 title "Atomistic Insights into Photoprotein Formation: Computational Prediction of the Properties of Coelenterazine and Oxygen Binding in Obelin" @default.
• W2902432951 cites W1604532401 @default.
• W2902432951 cites W1877346324 @default.
• W2902432951 cites W1966856101 @default.
• W2902432951 cites W1971520139 @default.
• W2902432951 cites W1972758026 @default.
• W2902432951 cites W1976499671 @default.
• W2902432951 cites W1976898303 @default.
• W2902432951 cites W1977482735 @default.
• W2902432951 cites W1980374511 @default.
• W2902432951 cites W1987251493 @default.
• W2902432951 cites W1989793475 @default.
• W2902432951 cites W2008306491 @default.
• W2902432951 cites W2009562268 @default.
• W2902432951 cites W2015866266 @default.
• W2902432951 cites W2018491970 @default.
• W2902432951 cites W2021224773 @default.
• W2902432951 cites W2021787003 @default.
• W2902432951 cites W2026322256 @default.
• W2902432951 cites W2027408247 @default.
• W2902432951 cites W2029667189 @default.
• W2902432951 cites W2030002647 @default.
• W2902432951 cites W2030112003 @default.
• W2902432951 cites W2038758364 @default.
• W2902432951 cites W2047986558 @default.
• W2902432951 cites W2048643715 @default.
• W2902432951 cites W2049848734 @default.
• W2902432951 cites W2049961121 @default.
• W2902432951 cites W2050682874 @default.
• W2902432951 cites W2062245775 @default.
• W2902432951 cites W2062758687 @default.
• W2902432951 cites W2066973209 @default.
• W2902432951 cites W2067174909 @default.
• W2902432951 cites W2069498958 @default.
• W2902432951 cites W2070753604 @default.
• W2902432951 cites W2070907834 @default.
• W2902432951 cites W2076790509 @default.
• W2902432951 cites W2077139465 @default.
• W2902432951 cites W2090870404 @default.
• W2902432951 cites W2093649961 @default.
• W2902432951 cites W2095659811 @default.
• W2902432951 cites W2097546936 @default.
• W2902432951 cites W2108075188 @default.
• W2902432951 cites W2111523408 @default.
• W2902432951 cites W2114221077 @default.
• W2902432951 cites W2132262459 @default.
• W2902432951 cites W2146710853 @default.
• W2902432951 cites W2149506741 @default.
• W2902432951 cites W2150981663 @default.
• W2902432951 cites W2167441795 @default.
• W2902432951 cites W2276187356 @default.
• W2902432951 cites W2471281082 @default.
• W2902432951 cites W2488071591 @default.
• W2902432951 cites W2559487163 @default.
• W2902432951 cites W2563110387 @default.
• W2902432951 cites W2614368068 @default.
• W2902432951 cites W2953206908 @default.
• W2902432951 doi "https://doi.org/10.1002/jcc.26125" @default.
• W2902432951 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31840840" @default.
• W2902432951 hasPublicationYear "2019" @default.
• W2902432951 type Work @default.
• W2902432951 sameAs 2902432951 @default.
• W2902432951 citedByCount "4" @default.
• W2902432951 countsByYear W29024329512020 @default.
• W2902432951 countsByYear W29024329512022 @default.
• W2902432951 countsByYear W29024329512023 @default.
• W2902432951 crossrefType "journal-article" @default.
• W2902432951 hasAuthorship W2902432951A5015074981 @default.
• W2902432951 hasAuthorship W2902432951A5018537977 @default.
• W2902432951 hasAuthorship W2902432951A5057408072 @default.
• W2902432951 hasBestOaLocation W29024329511 @default.
• W2902432951 hasConcept C111233374 @default.
• W2902432951 hasConcept C118629725 @default.
• W2902432951 hasConcept C145148216 @default.
• W2902432951 hasConcept C17189327 @default.
• W2902432951 hasConcept C178790620 @default.
• W2902432951 hasConcept C185592680 @default.
• W2902432951 hasConcept C30095370 @default.
• W2902432951 hasConcept C5176359 @default.
• W2902432951 hasConcept C55493867 @default.
• W2902432951 hasConcept C71240020 @default.
• W2902432951 hasConcept C75473681 @default.
• W2902432951 hasConceptScore W2902432951C111233374 @default.
• W2902432951 hasConceptScore W2902432951C118629725 @default.
• W2902432951 hasConceptScore W2902432951C145148216 @default.
• W2902432951 hasConceptScore W2902432951C17189327 @default.
• W2902432951 hasConceptScore W2902432951C178790620 @default.
• W2902432951 hasConceptScore W2902432951C185592680 @default.
• W2902432951 hasConceptScore W2902432951C30095370 @default.
• W2902432951 hasConceptScore W2902432951C5176359 @default.
• W2902432951 hasConceptScore W2902432951C55493867 @default.

• next