Abstract:TAT rhodopsin binds Ca 2+ near the Schiff base region, which accompanies deprotonation of the Schiff base. This paper reports the Ca 2+ -free and Ca 2+ -bound structures of TAT rhodopsin by molecular dynamics (MD) simulation launched from AlphaFold structures. In the Ca 2+ -bound TAT rhodopsin, Ca 2+ is directly coordinated by eight oxygen atoms, four oxygens of the side chains of E54 and D227, and four oxygens of water molecules. E54 is not involved in the hydrogenbonding network of the Ca 2+ -free TAT rhodop… Show more
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