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- W48755322 abstract "The a3 – CuB region of ba3 (PDB 1ehk & 1xme) has three domains: The heme a3 is coordinated to H384; the CuB is coordinated by imidazole rings of H282 & 283, and H233, which is also covalently linked to Y237; and the “water cluster” roughly comprised of the ring-III propionate side chain H-bonded to the guanidinium group of R449, the ring-IV propionate H-bonded to D372 and H362, and several water molecules; O54 (1xme) bridges the two propionate side chains and H-bonds to the ND-H atom of H283; O33 bridges NH of R449 to the ring-IV propionate. We postulate a mechanism of H+ pumping that begins when an O2 reacts with Fe(II) of a3 to create Fe4+=O2− and with CuB+ to form Cu3+=O2−. The resulting scalar chemistry is “vectorialized” by interaction with the membrane spanning H+-exit (H376 & E126)- and H+-entrance (II-E15) gates. We suggest three hypotheses for the H+ pumping mechanism: The O2− coordinated to Fe4+ and Cu3+/2+ are strongly resistant to protonation. The exchangeable protons on (Y237, H282&283) are greatly acidified. These acidified protons are forced into the water cluster by movement of a proton from H283ND-H to O54 to form an H3O+ in the water cluster and an H+ is extruded from the exit gate. A comprehensive mechanism has been formulated, and we are using DFT to examine an ~200 atom, a3-CuB meta-molecule as it is stepped through the proposed mechamism. Support: USPHS GM35342 (JAF), GM39914 (DAC), and GM43278 (LN)." @default.
- W48755322 created "2016-06-24" @default.
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- W48755322 creator A5020410669 @default.
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- W48755322 date "2007-01-01" @default.
- W48755322 modified "2023-09-27" @default.
- W48755322 title "Use of Density Functional Theory calculations in the development of a novel mechanism for proton pumping by the B‐type cytochrome c oxidases: The cytochrome ba3 from Thermus thermophilus" @default.
- W48755322 doi "https://doi.org/10.1096/fasebj.21.6.a1011" @default.
- W48755322 hasPublicationYear "2007" @default.
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