Energetics and Kinetics of Steps in Proton Pumping Mechanism of Mammalian Cytochrome c Oxidase
Апстракт
Here we have included the conformational gating by Glu242 into a framework of the proposed His291 pumping model [4]. DFT/electrostatic calculations are employed to obtain energetics of the proton and electron transfer reaction steps during the O→E transition [2, 3, 5–7]. In addition, transition state theory estimates activation energies and kinetic barriers from the rate constant of transitions. The energy profile of the reaction mechanism is studied by exploring how the redox state of the metal centers, dielectric solvation effects, and membrane potential gradient affect the energy levels and possible leakage of the protein pump through the Glu242 gating site. Particular emphasis is made on side reactions that may short-circuit the pump, resulting in a loss of proton pumping, and how this may be avoided in natural biological systems [2, 3]. CcO employs several control mechanisms and gating situations to ensure the proton translocation unidirectionality and prevent proton lea...k in the opposite direction
Кључне речи:
proton pumping / cytochrome c oxidase / reaction mechanismИзвор:
Book of abstracts - COST Training School, COST action CA21101 COSY, "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications," 19th - 22nd September, 2023, Belgrade, 2023, 43-43Издавач:
- COST Action CA21101 "COSY"
Институција/група
IHTMTY - CONF AU - Đorđević, Ivana AU - Popović, Dragan PY - 2023 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6815 AB - Here we have included the conformational gating by Glu242 into a framework of the proposed His291 pumping model [4]. DFT/electrostatic calculations are employed to obtain energetics of the proton and electron transfer reaction steps during the O→E transition [2, 3, 5–7]. In addition, transition state theory estimates activation energies and kinetic barriers from the rate constant of transitions. The energy profile of the reaction mechanism is studied by exploring how the redox state of the metal centers, dielectric solvation effects, and membrane potential gradient affect the energy levels and possible leakage of the protein pump through the Glu242 gating site. Particular emphasis is made on side reactions that may short-circuit the pump, resulting in a loss of proton pumping, and how this may be avoided in natural biological systems [2, 3]. CcO employs several control mechanisms and gating situations to ensure the proton translocation unidirectionality and prevent proton leak in the opposite direction PB - COST Action CA21101 "COSY" C3 - Book of abstracts - COST Training School, COST action CA21101 COSY, "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications," 19th - 22nd September, 2023, Belgrade T1 - Energetics and Kinetics of Steps in Proton Pumping Mechanism of Mammalian Cytochrome c Oxidase SP - 43 EP - 43 UR - https://hdl.handle.net/21.15107/rcub_cer_6815 ER -
@conference{ author = "Đorđević, Ivana and Popović, Dragan", year = "2023", abstract = "Here we have included the conformational gating by Glu242 into a framework of the proposed His291 pumping model [4]. DFT/electrostatic calculations are employed to obtain energetics of the proton and electron transfer reaction steps during the O→E transition [2, 3, 5–7]. In addition, transition state theory estimates activation energies and kinetic barriers from the rate constant of transitions. The energy profile of the reaction mechanism is studied by exploring how the redox state of the metal centers, dielectric solvation effects, and membrane potential gradient affect the energy levels and possible leakage of the protein pump through the Glu242 gating site. Particular emphasis is made on side reactions that may short-circuit the pump, resulting in a loss of proton pumping, and how this may be avoided in natural biological systems [2, 3]. CcO employs several control mechanisms and gating situations to ensure the proton translocation unidirectionality and prevent proton leak in the opposite direction", publisher = "COST Action CA21101 "COSY"", journal = "Book of abstracts - COST Training School, COST action CA21101 COSY, "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications," 19th - 22nd September, 2023, Belgrade", title = "Energetics and Kinetics of Steps in Proton Pumping Mechanism of Mammalian Cytochrome c Oxidase", pages = "43-43", url = "https://hdl.handle.net/21.15107/rcub_cer_6815" }
Đorđević, I.,& Popović, D.. (2023). Energetics and Kinetics of Steps in Proton Pumping Mechanism of Mammalian Cytochrome c Oxidase. in Book of abstracts - COST Training School, COST action CA21101 COSY, "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications," 19th - 22nd September, 2023, Belgrade COST Action CA21101 "COSY"., 43-43. https://hdl.handle.net/21.15107/rcub_cer_6815
Đorđević I, Popović D. Energetics and Kinetics of Steps in Proton Pumping Mechanism of Mammalian Cytochrome c Oxidase. in Book of abstracts - COST Training School, COST action CA21101 COSY, "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications," 19th - 22nd September, 2023, Belgrade. 2023;:43-43. https://hdl.handle.net/21.15107/rcub_cer_6815 .
Đorđević, Ivana, Popović, Dragan, "Energetics and Kinetics of Steps in Proton Pumping Mechanism of Mammalian Cytochrome c Oxidase" in Book of abstracts - COST Training School, COST action CA21101 COSY, "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications," 19th - 22nd September, 2023, Belgrade (2023):43-43, https://hdl.handle.net/21.15107/rcub_cer_6815 .